1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid

C13H13FN2O5 — CID 79372033

IUPAC1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN2O5/c1-7-9(13(18)19)4-5-15(7)12(17)10-6-8(16(20)21)2-3-11(10)14/h2-3,6-7,9H,4-5H2,1H3,(H,18,19)
InChIKeyQSKCCIWQILCXNM-UHFFFAOYSA-N
MW296.25 g/mol
LogP1.67
Rot. Bonds3

About 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid

1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372033) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372033
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN2O5/c1-7-9(13(18)19)4-5-15(7)12(17)10-6-8(16(20)21)2-3-11(10)14/h2-3,6-7,9H,4-5H2,1H3,(H,18,19)
InChIKeyQSKCCIWQILCXNM-UHFFFAOYSA-N
XLogP1.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone
CID 115312191
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 79372032
(2-fluoro-5-nitrophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883164
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364519
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775325
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-5-nitrophenyl)methanone
CID 102679221
2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 79363624
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzamide
CID 114545572
2-[(2-fluoro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64814525

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79372033) is 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QSKCCIWQILCXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-7-9(13(18)19)4-5-15(7)12(17)10-6-8(16(20)21)2-3-11(10)14/h2-3,6-7,9H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).