(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid

C14H19NO3S — CID 122115966

IUPAC(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccsc1
InChIInChI=1S/C14H19NO3S/c1-9(11-5-7-19-8-11)13(16)15-6-3-4-12(10(15)2)14(17)18/h5,7-10,12H,3-4,6H2,1-2H3,(H,17,18)/t9?,10-,12-/m0/s1
InChIKeyDPQHVFNBXXRPBK-CIZBPJNJSA-N
MW281.38 g/mol
LogP2.56
Rot. Bonds3

About (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 122115966) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
PubChem CID122115966
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccsc1
InChIInChI=1S/C14H19NO3S/c1-9(11-5-7-19-8-11)13(16)15-6-3-4-12(10(15)2)14(17)18/h5,7-10,12H,3-4,6H2,1-2H3,(H,17,18)/t9?,10-,12-/m0/s1
InChIKeyDPQHVFNBXXRPBK-CIZBPJNJSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 122116955
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122116521
1-(1-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 3510647
(2S)-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 97021448
(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951330
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115214
(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122114524
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 119410172
(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122115975

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid (CID 122115966) is (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid is CC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccsc1.
What is the InChIKey of (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
The InChIKey is DPQHVFNBXXRPBK-CIZBPJNJSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(11-5-7-19-8-11)13(16)15-6-3-4-12(10(15)2)14(17)18/h5,7-10,12H,3-4,6H2,1-2H3,(H,17,18)/t9?,10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122115966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).