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

C18H21ClN2O3 — CID 142705761

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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