(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid

C15H17N3O6S — CID 28819887

IUPAC(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)ccc2N1
InChIInChI=1S/C15H17N3O6S/c19-13-7-14(20)17-12-6-10(3-4-11(12)16-13)25(23,24)18-5-1-2-9(8-18)15(21)22/h3-4,6,9H,1-2,5,7-8H2,(H,16,19)(H,17,20)(H,21,22)/t9-/m1/s1
InChIKeyKIBGXULSYGWVTH-SECBINFHSA-N
MW367.38 g/mol
LogP0.45
Rot. Bonds3

About (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid

(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid (PubChem CID 28819887) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid
PubChem CID28819887
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)ccc2N1
InChIInChI=1S/C15H17N3O6S/c19-13-7-14(20)17-12-6-10(3-4-11(12)16-13)25(23,24)18-5-1-2-9(8-18)15(21)22/h3-4,6,9H,1-2,5,7-8H2,(H,16,19)(H,17,20)(H,21,22)/t9-/m1/s1
InChIKeyKIBGXULSYGWVTH-SECBINFHSA-N
XLogP0.45
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909
(3S)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 8799638
1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71649595
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 45290992
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
(3R)-1-[4-(1-methyl-5-oxopyrrolidin-3-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 162659300

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid (CID 28819887) is (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid is O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)ccc2N1.
What is the InChIKey of (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
The InChIKey is KIBGXULSYGWVTH-SECBINFHSA-N. The full InChI is InChI=1S/C15H17N3O6S/c19-13-7-14(20)17-12-6-10(3-4-11(12)16-13)25(23,24)18-5-1-2-9(8-18)15(21)22/h3-4,6,9H,1-2,5,7-8H2,(H,16,19)(H,17,20)(H,21,22)/t9-/m1/s1.
What are the key properties of (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid?
(3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-7-yl)sulfonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 28819887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).