methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate

C16H22ClNO2S — CID 114791644

IUPACmethyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2S/c1-20-15(19)16(18)9-2-3-13(16)8-10-21-11-12-4-6-14(17)7-5-12/h4-7,13H,2-3,8-11,18H2,1H3
InChIKeyVEQYVWGVDLNFCH-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.63
Rot. Bonds6

About methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate

methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate (PubChem CID 114791644) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate
PubChem CID114791644
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Namemethyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC1CCSCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO2S/c1-20-15(19)16(18)9-2-3-13(16)8-10-21-11-12-4-6-14(17)7-5-12/h4-7,13H,2-3,8-11,18H2,1H3
InChIKeyVEQYVWGVDLNFCH-UHFFFAOYSA-N
XLogP3.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate (CID 114791644) is methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate is COC(=O)C1(N)CCCC1CCSCc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate?
The InChIKey is VEQYVWGVDLNFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-20-15(19)16(18)9-2-3-13(16)8-10-21-11-12-4-6-14(17)7-5-12/h4-7,13H,2-3,8-11,18H2,1H3.
What are the key properties of methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate?
methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate has a molecular weight of 327.88 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 114791644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).