ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

C17H22ClNO3S — CID 1075743

IUPACethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO3S/c1-2-22-17(21)14-7-9-19(10-8-14)16(20)12-23-11-13-3-5-15(18)6-4-13/h3-6,14H,2,7-12H2,1H3
InChIKeyICOCGBUYVRWJPN-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.37
Rot. Bonds6

About ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 1075743) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID1075743
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Nameethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO3S/c1-2-22-17(21)14-7-9-19(10-8-14)16(20)12-23-11-13-3-5-15(18)6-4-13/h3-6,14H,2,7-12H2,1H3
InChIKeyICOCGBUYVRWJPN-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (CID 1075743) is ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is ICOCGBUYVRWJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-2-22-17(21)14-7-9-19(10-8-14)16(20)12-23-11-13-3-5-15(18)6-4-13/h3-6,14H,2,7-12H2,1H3.
What are the key properties of ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 355.89 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 1075743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).