(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C16H22N2O3S — CID 56889117

IUPAC(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1CN1C[C@@H](C(=O)O)C[C@@H](C(=O)NC2CC2)C1
InChIInChI=1S/C16H22N2O3S/c1-10-4-5-22-14(10)9-18-7-11(6-12(8-18)16(20)21)15(19)17-13-2-3-13/h4-5,11-13H,2-3,6-9H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyLWUSJZKRTWTBNC-NEPJUHHUSA-N
MW322.43 g/mol
LogP1.86
Rot. Bonds5

About (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 56889117) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID56889117
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1CN1C[C@@H](C(=O)O)C[C@@H](C(=O)NC2CC2)C1
InChIInChI=1S/C16H22N2O3S/c1-10-4-5-22-14(10)9-18-7-11(6-12(8-18)16(20)21)15(19)17-13-2-3-13/h4-5,11-13H,2-3,6-9H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyLWUSJZKRTWTBNC-NEPJUHHUSA-N
XLogP1.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 56889117) is (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1ccsc1CN1C[C@@H](C(=O)O)C[C@@H](C(=O)NC2CC2)C1.
What is the InChIKey of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is LWUSJZKRTWTBNC-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-10-4-5-22-14(10)9-18-7-11(6-12(8-18)16(20)21)15(19)17-13-2-3-13/h4-5,11-13H,2-3,6-9H2,1H3,(H,17,19)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
(3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(cyclopropylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56889117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).