tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate

C17H25NO2S — CID 11001308

IUPACtert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CSc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-15-11-7-8-13(15)12-21-14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyBQNZSCZQAVFGDI-ZFWWWQNUSA-N
MW307.46 g/mol
LogP4.47
Rot. Bonds4

About tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate

tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate (PubChem CID 11001308) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
PubChem CID11001308
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nametert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CSc1ccccc1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-15-11-7-8-13(15)12-21-14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyBQNZSCZQAVFGDI-ZFWWWQNUSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
cis-(1R,2R)-N-methoxy-2-(phenylsulfanylmethyl)cyclopentan-1-amine
CID 12996598
3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]propanoic acid
CID 178190162
tert-butyl N-[(1S,2S)-2-phenylmethoxycyclopentyl]carbamate
CID 58216148
tert-butyl N-[2-(2-oxobut-3-ynyl)cyclopentyl]carbamate
CID 165471003
tert-butyl N-[(1R,2S)-2-[2-(methylamino)ethyl]cyclopentyl]carbamate
CID 178190157
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(1S)-1-hydroxy-1-phenylpropan-2-one
CID 158308736
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 68804451
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate (CID 11001308) is tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CSc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate?
The InChIKey is BQNZSCZQAVFGDI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(2,3)20-16(19)18-15-11-7-8-13(15)12-21-14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate?
tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate has a molecular weight of 307.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate is sourced from PubChem (CID 11001308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).