(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid

C19H21N3O5 — CID 97130223

IUPAC(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCC[C@@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C19H21N3O5/c23-15-16(24)21-14-8-12(4-5-13(14)20-15)17(25)22-7-1-6-19(10-22,18(26)27)9-11-2-3-11/h4-5,8,11H,1-3,6-7,9-10H2,(H,20,23)(H,21,24)(H,26,27)/t19-/m0/s1
InChIKeyJNKLDDUYOVTYDU-IBGZPJMESA-N
MW371.39 g/mol
LogP1.32
Rot. Bonds4

About (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid

(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid (PubChem CID 97130223) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
PubChem CID97130223
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCC[C@@](CC2CC2)(C(=O)O)C1
InChIInChI=1S/C19H21N3O5/c23-15-16(24)21-14-8-12(4-5-13(14)20-15)17(25)22-7-1-6-19(10-22,18(26)27)9-11-2-3-11/h4-5,8,11H,1-3,6-7,9-10H2,(H,20,23)(H,21,24)(H,26,27)/t19-/m0/s1
InChIKeyJNKLDDUYOVTYDU-IBGZPJMESA-N
XLogP1.32
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 97146289
(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97110078
(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 97118475
6-[(3S)-3-ethylpiperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 34467098
6-(3,9-diazaspiro[5.6]dodecane-9-carbonyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 154885799
6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 56871206
6-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99974461
(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
CID 97117704
(3S)-3-(3-methoxypropyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 97137422
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 70723396

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid (CID 97130223) is (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid is O=C(c1ccc2[nH]c(=O)c(=O)[nH]c2c1)N1CCC[C@@](CC2CC2)(C(=O)O)C1.
What is the InChIKey of (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is JNKLDDUYOVTYDU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21N3O5/c23-15-16(24)21-14-8-12(4-5-13(14)20-15)17(25)22-7-1-6-19(10-22,18(26)27)9-11-2-3-11/h4-5,8,11H,1-3,6-7,9-10H2,(H,20,23)(H,21,24)(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid?
(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97130223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).