(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid

C14H19NO6S2 — CID 97143108

IUPAC(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1
InChIInChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyJSBRSVFBYQCORS-CQSZACIVSA-N
MW361.44 g/mol
LogP2.10
Rot. Bonds6

About (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid

(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid (PubChem CID 97143108) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
PubChem CID97143108
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Name(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1
InChIInChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyJSBRSVFBYQCORS-CQSZACIVSA-N
XLogP2.10
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid (CID 97143108) is (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1.
What is the InChIKey of (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The InChIKey is JSBRSVFBYQCORS-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1.
What are the key properties of (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97143108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).