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101555-60-6 molecular structure
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2-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid

ChemBase ID: 287101
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
O=C(O)C[C@@H]1N(C(=O)OC(C)(C)C)CCC1
Canonical SMILES:
OC(=O)C[C@H]1CCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
InChIKey:
GDWKIRLZWQQMIE-MRVPVSSYSA-N

Cite this record

CBID:287101 http://www.chembase.cn/molecule-287101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid
IUPAC Traditional name
[(2R)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid
Synonyms
(R)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)acetic acid
(R)-1-Boc-2-pyrrolidineacetic acid
Boc-D-beta-HomoPro-OH
N-Boc-D-beta-homoproline
N-Boc-D-β-同脯氨酸
CAS Number
101555-60-6
MDL Number
MFCD06202402
PubChem SID
180672632
PubChem CID
688606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5058026  H Acceptors
H Donor LogD (pH = 5.5) 0.23601864 
LogD (pH = 7.4) -1.533408  Log P 1.2708752 
Molar Refractivity 57.6837 cm3 Polarizability 22.755922 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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