ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate

C16H21NO3S — CID 2914135

IUPACethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C16H21NO3S/c1-2-20-16(19)13-7-6-10-17(11-13)15(18)12-21-14-8-4-3-5-9-14/h3-5,8-9,13H,2,6-7,10-12H2,1H3
InChIKeyQAVKDJDFPYQWRS-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.58
Rot. Bonds5

About ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate

ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate (PubChem CID 2914135) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate
PubChem CID2914135
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Nameethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C16H21NO3S/c1-2-20-16(19)13-7-6-10-17(11-13)15(18)12-21-14-8-4-3-5-9-14/h3-5,8-9,13H,2,6-7,10-12H2,1H3
InChIKeyQAVKDJDFPYQWRS-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(benzylthio)acetyl]-3-piperidinecarboxylate
CID 2940330
Ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 3611303
ethyl (3R)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408813
ethyl (3S)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408995
Ethyl 1-{2-[(4-methylphenyl)thio]ethyl}-3-piperidinecarboxylate hydrochloride
CID 6460105
Ethyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 807612
Methyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 2914521
Ethyl 1-[(benzylsulfonyl)acetyl]-3-piperidinecarboxylate
CID 2952944
Ethyl 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine-3-carboxylate
CID 2953143
Ethyl 1-[3-(phenylthio)propyl]-4-piperidinecarboxylate hydrochloride
CID 6460764
Ethyl 1-[3-(benzylsulfonyl)propanoyl]piperidine-3-carboxylate
CID 2975029
Ethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 4174496

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate (CID 2914135) is ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate?
The InChIKey is QAVKDJDFPYQWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-20-16(19)13-7-6-10-17(11-13)15(18)12-21-14-8-4-3-5-9-14/h3-5,8-9,13H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate?
ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-phenylsulfanylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 2914135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).