1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H20BrFN2O3 — CID 122010969

IUPAC1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC(CC2CC2)c2cc(F)cc(Br)c2)C1
InChIInChI=1S/C17H20BrFN2O3/c18-13-6-12(7-14(19)8-13)15(5-10-1-2-10)20-17(24)21-4-3-11(9-21)16(22)23/h6-8,10-11,15H,1-5,9H2,(H,20,24)(H,22,23)
InChIKeyQQLVZUQVCRIQOT-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.55
Rot. Bonds5

About 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122010969) has the molecular formula C17H20BrFN2O3 and a molecular weight of 399.26 g/mol. Its IUPAC name is 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122010969
Molecular FormulaC17H20BrFN2O3
Molecular Weight399.26 g/mol
Exact Mass398.06
IUPAC Name1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC(CC2CC2)c2cc(F)cc(Br)c2)C1
InChIInChI=1S/C17H20BrFN2O3/c18-13-6-12(7-14(19)8-13)15(5-10-1-2-10)20-17(24)21-4-3-11(9-21)16(22)23/h6-8,10-11,15H,1-5,9H2,(H,20,24)(H,22,23)
InChIKeyQQLVZUQVCRIQOT-UHFFFAOYSA-N
XLogP3.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010767
1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011027
N-[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]-6-methylpyridazine-4-carboxamide
CID 139005553
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
(3S)-1-(1-cyclopropylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125514
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[1-(3-fluoro-5-methoxyphenyl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122017056
1-(5-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63006897
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
CID 122006451
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122008446

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122010969) is 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NC(CC2CC2)c2cc(F)cc(Br)c2)C1.
What is the InChIKey of 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QQLVZUQVCRIQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O3/c18-13-6-12(7-14(19)8-13)15(5-10-1-2-10)20-17(24)21-4-3-11(9-21)16(22)23/h6-8,10-11,15H,1-5,9H2,(H,20,24)(H,22,23).
What are the key properties of 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 399.26 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromo-5-fluorophenyl)-2-cyclopropylethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).