5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid

C12H14FN3O4 — CID 62063634

IUPAC5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
SMILESNCC1CCN(c2cc(C(=O)O)c([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H14FN3O4/c13-9-4-10(16(19)20)8(12(17)18)3-11(9)15-2-1-7(5-14)6-15/h3-4,7H,1-2,5-6,14H2,(H,17,18)
InChIKeyILSDVHHYLJAWCY-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.22
Rot. Bonds4

About 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid

5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid (PubChem CID 62063634) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
PubChem CID62063634
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
SMILESNCC1CCN(c2cc(C(=O)O)c([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H14FN3O4/c13-9-4-10(16(19)20)8(12(17)18)3-11(9)15-2-1-7(5-14)6-15/h3-4,7H,1-2,5-6,14H2,(H,17,18)
InChIKeyILSDVHHYLJAWCY-UHFFFAOYSA-N
XLogP1.22
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.22
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

4-fluoro-5-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzoic acid
CID 114678900
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine
CID 106749784
2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 112627711
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
4-[3-(aminomethyl)pyrrolidin-1-yl]-3,5-difluorobenzoic acid
CID 63184853

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid (CID 62063634) is 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid is NCC1CCN(c2cc(C(=O)O)c([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid?
The InChIKey is ILSDVHHYLJAWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-9-4-10(16(19)20)8(12(17)18)3-11(9)15-2-1-7(5-14)6-15/h3-4,7H,1-2,5-6,14H2,(H,17,18).
What are the key properties of 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid?
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid has a molecular weight of 283.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 62063634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).