tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate

C16H20N2O3S — CID 24874532

IUPACtert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@]1(C#N)CCCC1=O
InChIInChI=1S/C16H20N2O3S/c1-15(2,3)21-14(20)18-13(11-6-8-22-9-11)16(10-17)7-4-5-12(16)19/h6,8-9,13H,4-5,7H2,1-3H3,(H,18,20)/t13-,16+/m0/s1
InChIKeyJPWUCENYZIZASX-XJKSGUPXSA-N
MW320.41 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate

tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate (PubChem CID 24874532) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
PubChem CID24874532
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nametert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@]1(C#N)CCCC1=O
InChIInChI=1S/C16H20N2O3S/c1-15(2,3)21-14(20)18-13(11-6-8-22-9-11)16(10-17)7-4-5-12(16)19/h6,8-9,13H,4-5,7H2,1-3H3,(H,18,20)/t13-,16+/m0/s1
InChIKeyJPWUCENYZIZASX-XJKSGUPXSA-N
XLogP3.58
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate
CID 45257985
tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate
CID 59161740
Tert-butyl 2-cyano-1-(thiophen-3-yl)ethylcarbamate
CID 59161750
tert-butyl N-[3-(2-cyanopyrrolidin-1-yl)-3-oxo-1-thiophen-3-ylpropyl]carbamate
CID 69867984
tert-butyl N-[3-(ethylamino)-3-oxo-1-thiophen-3-ylpropyl]carbamate
CID 139505529
tert-butyl N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxo-1-thiophen-3-ylpropyl]carbamate
CID 142948923
tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
CID 25034451
tert-butyl N-[(R)-[(1S)-1-cyano-2-oxocyclopentyl]-thiophen-2-ylmethyl]carbamate
CID 44254814
Methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate
CID 46913354
1-cyano-N-(1-thiophen-3-ylethyl)cycloheptane-1-carboxamide
CID 55127042
1-cyano-N-(1-thiophen-3-ylethyl)cyclopentane-1-carboxamide
CID 62842994
1-cyano-N-(1-thiophen-3-ylethyl)cyclohexane-1-carboxamide
CID 62843173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate (CID 24874532) is tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@]1(C#N)CCCC1=O.
What is the InChIKey of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
The InChIKey is JPWUCENYZIZASX-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-15(2,3)21-14(20)18-13(11-6-8-22-9-11)16(10-17)7-4-5-12(16)19/h6,8-9,13H,4-5,7H2,1-3H3,(H,18,20)/t13-,16+/m0/s1.
What are the key properties of tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate has a molecular weight of 320.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate is sourced from PubChem (CID 24874532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).