ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate

C15H20ClNO2S — CID 103289711

IUPACethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(SCc2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c1-2-19-14(18)15(17)8-7-12(9-15)20-10-11-5-3-4-6-13(11)16/h3-6,12H,2,7-10,17H2,1H3
InChIKeyACFZJKNBWWOQLE-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.39
Rot. Bonds5

About ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate

ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate (PubChem CID 103289711) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate
PubChem CID103289711
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Nameethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(SCc2ccccc2Cl)C1
InChIInChI=1S/C15H20ClNO2S/c1-2-19-14(18)15(17)8-7-12(9-15)20-10-11-5-3-4-6-13(11)16/h3-6,12H,2,7-10,17H2,1H3
InChIKeyACFZJKNBWWOQLE-UHFFFAOYSA-N
XLogP3.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate (CID 103289711) is ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate is CCOC(=O)C1(N)CCC(SCc2ccccc2Cl)C1.
What is the InChIKey of ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate?
The InChIKey is ACFZJKNBWWOQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-2-19-14(18)15(17)8-7-12(9-15)20-10-11-5-3-4-6-13(11)16/h3-6,12H,2,7-10,17H2,1H3.
What are the key properties of ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate?
ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate has a molecular weight of 313.85 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-3-[(2-chlorophenyl)methylsulfanyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 103289711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).