1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid

C15H21NO2S — CID 122040507

IUPAC1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1CCSCc1ccccc1
InChIInChI=1S/C15H21NO2S/c17-15(18)14-8-4-5-9-16(14)10-11-19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyNWCINECWRWSNCW-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.86
Rot. Bonds6

About 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid

1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid (PubChem CID 122040507) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
PubChem CID122040507
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1CCSCc1ccccc1
InChIInChI=1S/C15H21NO2S/c17-15(18)14-8-4-5-9-16(14)10-11-19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyNWCINECWRWSNCW-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-benzylsulfanylethyl)piperidin-2-yl]methanamine;hydrochloride
CID 120836929
1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-2-carboxylic acid
CID 43441149
1-(3-oxo-3-phenylpropyl)piperidine-2-carboxylic acid
CID 22225856
1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-2-carboxylic acid
CID 43441261
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
(2S)-1-(2-phenylethyl)azetidine-2-carboxylic acid
CID 20637841
1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
1-[1-(2-benzylsulfanylethyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842714
2-[[1-(2-benzylsulfanylethyl)azepan-4-yl]-methylamino]acetic acid
CID 122043489

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid (CID 122040507) is 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1CCSCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid?
The InChIKey is NWCINECWRWSNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-15(18)14-8-4-5-9-16(14)10-11-19-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18).
What are the key properties of 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid?
1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122040507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).