(3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H14F3N3O5 — CID 122064068

IUPAC(3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CCc2cc([N+](=O)[O-])c(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2N1
InChIInChI=1S/C15H14F3N3O5/c16-15(17,18)9-6-20(5-8(9)14(23)24)11-4-10-7(1-2-13(22)19-10)3-12(11)21(25)26/h3-4,8-9H,1-2,5-6H2,(H,19,22)(H,23,24)/t8-,9-/m1/s1
InChIKeyGVWJHPMSSDSHRS-RKDXNWHRSA-N
MW373.29 g/mol
LogP2.18
Rot. Bonds3

About (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064068) has the molecular formula C15H14F3N3O5 and a molecular weight of 373.29 g/mol. Its IUPAC name is (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064068
Molecular FormulaC15H14F3N3O5
Molecular Weight373.29 g/mol
Exact Mass373.09
IUPAC Name(3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C1CCc2cc([N+](=O)[O-])c(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2N1
InChIInChI=1S/C15H14F3N3O5/c16-15(17,18)9-6-20(5-8(9)14(23)24)11-4-10-7(1-2-13(22)19-10)3-12(11)21(25)26/h3-4,8-9H,1-2,5-6H2,(H,19,22)(H,23,24)/t8-,9-/m1/s1
InChIKeyGVWJHPMSSDSHRS-RKDXNWHRSA-N
XLogP2.18
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-acetylpiperazin-1-yl)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 10947089
(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063720
6-(4-aminopiperidin-1-yl)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43556906
6-[(3R)-3-aminopiperidin-1-yl]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 102986194
6-nitro-7-[4-(triazol-1-yl)piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133455662
7-methyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66881586
6-nitro-7-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133326272
7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 106172099
3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
CID 122059567
6-[(3R)-3-aminopiperidin-1-yl]-5-nitro-1,3-dihydroindol-2-one
CID 102986412

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064068) is (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C1CCc2cc([N+](=O)[O-])c(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)cc2N1.
What is the InChIKey of (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GVWJHPMSSDSHRS-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H14F3N3O5/c16-15(17,18)9-6-20(5-8(9)14(23)24)11-4-10-7(1-2-13(22)19-10)3-12(11)21(25)26/h3-4,8-9H,1-2,5-6H2,(H,19,22)(H,23,24)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).