(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid

C17H17N3O5 — CID 70732873

IUPAC(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C[C@H]1C1CC1
InChIInChI=1S/C17H17N3O5/c21-14-15(22)19-13-5-9(3-4-12(13)18-14)16(23)20-6-10(8-1-2-8)11(7-20)17(24)25/h3-5,8,10-11H,1-2,6-7H2,(H,18,21)(H,19,22)(H,24,25)/t10-,11+/m0/s1
InChIKeyUPJFIDFAWDMIDQ-WDEREUQCSA-N
MW343.34 g/mol
LogP0.40
Rot. Bonds3

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

(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70732873) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70732873
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C[C@H]1C1CC1
InChIInChI=1S/C17H17N3O5/c21-14-15(22)19-13-5-9(3-4-12(13)18-14)16(23)20-6-10(8-1-2-8)11(7-20)17(24)25/h3-5,8,10-11H,1-2,6-7H2,(H,18,21)(H,19,22)(H,24,25)/t10-,11+/m0/s1
InChIKeyUPJFIDFAWDMIDQ-WDEREUQCSA-N
XLogP0.40
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951103
6-(2,6-dimethylmorpholine-4-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
CID 23474515
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978301
(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978348
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 120979181
(3S,4S)-4-cyclopropyl-1-[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 72898205
(3R,4R)-4-cyclopropyl-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979260

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid (CID 70732873) is (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UPJFIDFAWDMIDQ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-14-15(22)19-13-5-9(3-4-12(13)18-14)16(23)20-6-10(8-1-2-8)11(7-20)17(24)25/h3-5,8,10-11H,1-2,6-7H2,(H,18,21)(H,19,22)(H,24,25)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70732873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).