(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid

C16H21NO3S — CID 122114673

IUPAC(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCSc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-12-14(16(19)20)8-5-10-17(12)15(18)9-11-21-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyDTJYKCPVEIURGL-TZMCWYRMSA-N
MW307.41 g/mol
LogP2.88
Rot. Bonds5

About (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 122114673) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
PubChem CID122114673
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCSc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-12-14(16(19)20)8-5-10-17(12)15(18)9-11-21-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyDTJYKCPVEIURGL-TZMCWYRMSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
(2R,3R)-1-[3-(benzenesulfonamido)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114835
(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 122115197
2-methyl-1-(2-phenylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 79370157
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
(2R,3R)-1-(3-cyclopropylpropanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115908
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid (CID 122114673) is (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCSc1ccccc1.
What is the InChIKey of (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The InChIKey is DTJYKCPVEIURGL-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-14(16(19)20)8-5-10-17(12)15(18)9-11-21-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122114673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).