2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid

C16H21NO4S — CID 66564501

IUPAC2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCC1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4S/c18-15(19)12-22-11-14-8-4-5-9-17(14)16(20)21-10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19)
InChIKeyFNLGPSHWIQFKSU-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.00
Rot. Bonds6

About 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid

2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid (PubChem CID 66564501) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
PubChem CID66564501
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCC1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4S/c18-15(19)12-22-11-14-8-4-5-9-17(14)16(20)21-10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19)
InChIKeyFNLGPSHWIQFKSU-UHFFFAOYSA-N
XLogP3.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
CID 165454151
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid (CID 66564501) is 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid is O=C(O)CSCC1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid?
The InChIKey is FNLGPSHWIQFKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-15(19)12-22-11-14-8-4-5-9-17(14)16(20)21-10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19).
What are the key properties of 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid?
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid has a molecular weight of 323.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 66564501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).