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554451-12-6 molecular structure
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methyl 3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylate

ChemBase ID: 113054
Molecular Formular: C12H21NO4
Molecular Mass: 243.29944
Monoisotopic Mass: 243.14705816
SMILES and InChIs

SMILES:
C(=O)(NC1CC(C(=O)OC)CC1)OC(C)(C)C
Canonical SMILES:
COC(=O)C1CCC(C1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKey:
ZZGMDDXYOHHJMT-UHFFFAOYSA-N

Cite this record

CBID:113054 http://www.chembase.cn/molecule-113054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylate
IUPAC Traditional name
methyl 3-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylate
Synonyms
(1S,3R)-methyl 3-[(tert-butoxycarbonyl)amino]cyclopentanecarboxylate
CAS Number
554451-12-6
MDL Number
MFCD19381777
PubChem SID
162097917
PubChem CID
23397565

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Key Organics
SS-4386 external link Add to cart Please log in.
Data Source Data ID
PubChem 23397565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.985532  H Acceptors
H Donor LogD (pH = 5.5) 1.5899789 
LogD (pH = 7.4) 1.5899789  Log P 1.5899789 
Molar Refractivity 62.214 cm3 Polarizability 24.824814 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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