4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid

C12H12F2N2O5 — CID 166624992

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1N1CCC(F)(F)C1
InChIInChI=1S/C12H12F2N2O5/c1-21-9-5-7(11(17)18)4-8(16(19)20)10(9)15-3-2-12(13,14)6-15/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyMNTOWOBLNCGVDN-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.15
Rot. Bonds4

About 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid

4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid (PubChem CID 166624992) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid
PubChem CID166624992
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1N1CCC(F)(F)C1
InChIInChI=1S/C12H12F2N2O5/c1-21-9-5-7(11(17)18)4-8(16(19)20)10(9)15-3-2-12(13,14)6-15/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyMNTOWOBLNCGVDN-UHFFFAOYSA-N
XLogP2.15
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 166625008
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
CID 170630233
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 101437500
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
5-(3,3-difluoropyrrolidin-1-yl)-2-nitrophenol
CID 168511371
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349917

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid (CID 166624992) is 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid is COc1cc(C(=O)O)cc([N+](=O)[O-])c1N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid?
The InChIKey is MNTOWOBLNCGVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-21-9-5-7(11(17)18)4-8(16(19)20)10(9)15-3-2-12(13,14)6-15/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid?
4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid has a molecular weight of 302.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-5-nitrobenzoic acid is sourced from PubChem (CID 166624992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).