Home > Compound List > Compound details
261165-05-3 molecular structure
click picture or here to close

(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

ChemBase ID: 38451
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
C1[C@@H](CC[C@@H]1C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](C1)C(=O)O
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1
InChIKey:
RNJQBGXOSAQQDG-JGVFFNPUSA-N

Cite this record

CBID:38451 http://www.chembase.cn/molecule-38451.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
IUPAC Traditional name
(1S,3R)-3-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
Synonyms
(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
(1S,3R)-Boc-3-aminocyclopentane-1 carboxylic acid
(1S,3R)-(+)-3-(Boc-amino)cyclopentanecarboxylic acid
(1S,3R)-3-((tert-Butoxycarbonyl)amino)cyclopentanecarboxylic acid
(1S,3R)-(+)-3-(Boc-氨基)环戊烷羧酸
CAS Number
261165-05-3
MDL Number
MFCD01320857
PubChem SID
24846415
161001758
PubChem CID
1512529

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.478376  H Acceptors
H Donor LogD (pH = 5.5) 0.38433668 
LogD (pH = 7.4) -1.3822997  Log P 1.4440849 
Molar Refractivity 57.4449 cm3 Polarizability 22.755922 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-114 °C expand Show data source
110-114°C expand Show data source
Optical Rotation
[α]/D +16.0±1°, c = 1% in methanol expand Show data source
+16.0 (c=1 in methanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>97% expand Show data source
≥96.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C11H19NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle