methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate

C16H20ClNO2S — CID 79644984

IUPACmethyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCC(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO2S/c1-20-15(19)16(18-12-4-5-12)9-8-14(10-16)21-13-6-2-11(17)3-7-13/h2-3,6-7,12,14,18H,4-5,8-10H2,1H3
InChIKeyXFOPVFOEQHEKPA-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.65
Rot. Bonds5

About methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate

methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate (PubChem CID 79644984) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate
PubChem CID79644984
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Namemethyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCC(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO2S/c1-20-15(19)16(18-12-4-5-12)9-8-14(10-16)21-13-6-2-11(17)3-7-13/h2-3,6-7,12,14,18H,4-5,8-10H2,1H3
InChIKeyXFOPVFOEQHEKPA-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate (CID 79644984) is methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate is COC(=O)C1(NC2CC2)CCC(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate?
The InChIKey is XFOPVFOEQHEKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-20-15(19)16(18-12-4-5-12)9-8-14(10-16)21-13-6-2-11(17)3-7-13/h2-3,6-7,12,14,18H,4-5,8-10H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate?
methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate has a molecular weight of 325.86 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79644984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).