(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid

C13H21N3O4S — CID 95017870

IUPAC(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CCCN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-5-13(12(17)18)6-4-7-16(9-13)21(19,20)11-8-15(2)10-14-11/h8,10H,3-7,9H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyKFTIQDYWEOWORP-CYBMUJFWSA-N
MW315.39 g/mol
LogP1.08
Rot. Bonds5

About (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid

(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid (PubChem CID 95017870) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
PubChem CID95017870
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CCCN(S(=O)(=O)c2cn(C)cn2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-5-13(12(17)18)6-4-7-16(9-13)21(19,20)11-8-15(2)10-14-11/h8,10H,3-7,9H2,1-2H3,(H,17,18)/t13-/m1/s1
InChIKeyKFTIQDYWEOWORP-CYBMUJFWSA-N
XLogP1.08
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 55167113
3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79369133
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-ol
CID 113343875
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149609
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 110258940
(3R)-1-(2-carboxythiophen-3-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 97143108
1-(2-methylsulfonylethylsulfonyl)-3-propylpiperidine-3-carboxylic acid
CID 63245394
(5S)-9-(1-methylimidazol-4-yl)sulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 97489759
3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55165191
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]acetic acid
CID 62689062
N-[[1-(1-methylimidazol-4-yl)sulfonyl-3-phenylpiperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 140559193

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid (CID 95017870) is (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CCCN(S(=O)(=O)c2cn(C)cn2)C1.
What is the InChIKey of (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
The InChIKey is KFTIQDYWEOWORP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-5-13(12(17)18)6-4-7-16(9-13)21(19,20)11-8-15(2)10-14-11/h8,10H,3-7,9H2,1-2H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid?
(3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methylimidazol-4-yl)sulfonyl-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95017870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).