(2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid

C12H17N3O4S — CID 129466930

IUPAC(2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cnc2n1CCC2
InChIInChI=1S/C12H17N3O4S/c16-12(17)9-4-1-2-7-15(9)20(18,19)11-8-13-10-5-3-6-14(10)11/h8-9H,1-7H2,(H,16,17)/t9-/m0/s1
InChIKeyBJUGWYYOCZBLLS-VIFPVBQESA-N
MW299.35 g/mol
LogP0.46
Rot. Bonds3

About (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid

(2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 129466930) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid
PubChem CID129466930
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cnc2n1CCC2
InChIInChI=1S/C12H17N3O4S/c16-12(17)9-4-1-2-7-15(9)20(18,19)11-8-13-10-5-3-6-14(10)11/h8-9H,1-7H2,(H,16,17)/t9-/m0/s1
InChIKeyBJUGWYYOCZBLLS-VIFPVBQESA-N
XLogP0.46
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid
CID 129466929
5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-sulfonic acid
CID 75539559
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylic acid
CID 104937088
(2R)-1-(1H-imidazol-5-ylsulfonyl)piperidine-2-carboxylic acid
CID 79034784
1-(benzenesulfonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 138995797
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
N-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 136541036
(3R)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874470
1-pyridin-3-ylsulfonylpiperidine-2-carboxylic acid
CID 24708710
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
CID 79373104

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid (CID 129466930) is (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1cnc2n1CCC2.
What is the InChIKey of (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is BJUGWYYOCZBLLS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-12(17)9-4-1-2-7-15(9)20(18,19)11-8-13-10-5-3-6-14(10)11/h8-9H,1-7H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid?
(2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 129466930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).