tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate

C18H21ClN2O3 — CID 142705761

IUPACtert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccc1C[C@]1(C#N)CCCC1=O
InChIInChI=1S/C18H21ClN2O3/c1-17(2,3)24-16(23)21-14-9-13(19)7-6-12(14)10-18(11-20)8-4-5-15(18)22/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyWIWPWPOETGEOIX-SFHVURJKSA-N
MW348.83 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate

tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate (PubChem CID 142705761) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate
PubChem CID142705761
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nametert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)ccc1C[C@]1(C#N)CCCC1=O
InChIInChI=1S/C18H21ClN2O3/c1-17(2,3)24-16(23)21-14-9-13(19)7-6-12(14)10-18(11-20)8-4-5-15(18)22/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyWIWPWPOETGEOIX-SFHVURJKSA-N
XLogP4.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]-5-methylphenyl]carbamate
CID 142705759
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-[1-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243334
tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
CID 117117530
tert-butyl N-(5-chloro-2-oxo-1H-pyridin-3-yl)carbamate
CID 138675843
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237
tert-butyl N-[5-chloro-2-(2,2-dimethylpropanoyl)-3-fluorophenyl]carbamate
CID 91285128
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
CID 169100257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate (CID 142705761) is tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)ccc1C[C@]1(C#N)CCCC1=O.
What is the InChIKey of tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate?
The InChIKey is WIWPWPOETGEOIX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-17(2,3)24-16(23)21-14-9-13(19)7-6-12(14)10-18(11-20)8-4-5-15(18)22/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,23)/t18-/m0/s1.
What are the key properties of tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate?
tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate has a molecular weight of 348.83 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-[[(1S)-1-cyano-2-oxocyclopentyl]methyl]phenyl]carbamate is sourced from PubChem (CID 142705761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).