2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid

C12H14BrN3O3 — CID 55029999

IUPAC2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
SMILESNC1CCN(C(=O)Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C12H14BrN3O3/c13-7-1-2-9(11(17)18)10(5-7)15-12(19)16-4-3-8(14)6-16/h1-2,5,8H,3-4,6,14H2,(H,15,19)(H,17,18)
InChIKeyRFQCADCMXYSIDP-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.71
Rot. Bonds2

About 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid

2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid (PubChem CID 55029999) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
PubChem CID55029999
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
SMILESNC1CCN(C(=O)Nc2cc(Br)ccc2C(=O)O)C1
InChIInChI=1S/C12H14BrN3O3/c13-7-1-2-9(11(17)18)10(5-7)15-12(19)16-4-3-8(14)6-16/h1-2,5,8H,3-4,6,14H2,(H,15,19)(H,17,18)
InChIKeyRFQCADCMXYSIDP-UHFFFAOYSA-N
XLogP1.71
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid
CID 115412224
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
CID 63625124
4-bromo-2-(thiomorpholine-4-carbonylamino)benzoic acid
CID 61200340
3-amino-N-(3-bromophenyl)pyrrolidine-1-carboxamide
CID 164946130
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443332
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
(3S)-3-amino-N-(2,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 113282412

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid?
The IUPAC name of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid (CID 55029999) is 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid is NC1CCN(C(=O)Nc2cc(Br)ccc2C(=O)O)C1.
What is the InChIKey of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid?
The InChIKey is RFQCADCMXYSIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-7-1-2-9(11(17)18)10(5-7)15-12(19)16-4-3-8(14)6-16/h1-2,5,8H,3-4,6,14H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid?
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid has a molecular weight of 328.17 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 55029999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).