methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate

C16H23NO2S — CID 79653522

IUPACmethyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OC)CCC(Sc2ccccc2)C1
InChIInChI=1S/C16H23NO2S/c1-3-11-17-16(15(18)19-2)10-9-14(12-16)20-13-7-5-4-6-8-13/h4-8,14,17H,3,9-12H2,1-2H3
InChIKeyJILXHGVTMCJCCM-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.24
Rot. Bonds6

About methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate

methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate (PubChem CID 79653522) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
PubChem CID79653522
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OC)CCC(Sc2ccccc2)C1
InChIInChI=1S/C16H23NO2S/c1-3-11-17-16(15(18)19-2)10-9-14(12-16)20-13-7-5-4-6-8-13/h4-8,14,17H,3,9-12H2,1-2H3
InChIKeyJILXHGVTMCJCCM-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate
CID 11173953
methyl (2S)-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 53805238
Methyl 2-[2-(2-fluorophenyl)sulfanylethylamino]-4-methylpentanoate
CID 60692482
Methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate
CID 60692512
Methyl 5-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 61929932
Ethyl 5-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 61929933
Methyl 5-(3,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentanoate
CID 61929935
6-(3,4-Difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexanoic acid
CID 61930330
Methyl 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanoate
CID 61930334
Methyl 4-(3,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylbutanoate
CID 61932351
Methyl 4-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoate
CID 61932354
Methyl 2-(ethylamino)-6-(2-fluorophenyl)sulfanyl-2-methylhexanoate
CID 61932507

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate (CID 79653522) is methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate is CCCNC1(C(=O)OC)CCC(Sc2ccccc2)C1.
What is the InChIKey of methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate?
The InChIKey is JILXHGVTMCJCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-11-17-16(15(18)19-2)10-9-14(12-16)20-13-7-5-4-6-8-13/h4-8,14,17H,3,9-12H2,1-2H3.
What are the key properties of methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate?
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate has a molecular weight of 293.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79653522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).