2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid

C17H20ClFN2O3 — CID 6734114

IUPAC2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1CC1C(=O)O)C1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H20ClFN2O3/c1-20(16(22)11-7-12(11)17(23)24)10-5-6-21(8-10)9-13-14(18)3-2-4-15(13)19/h2-4,10-12H,5-9H2,1H3,(H,23,24)
InChIKeyPDEKPXLPKUXCMS-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.23
Rot. Bonds5

About 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 6734114) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID6734114
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(C(=O)C1CC1C(=O)O)C1CCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C17H20ClFN2O3/c1-20(16(22)11-7-12(11)17(23)24)10-5-6-21(8-10)9-13-14(18)3-2-4-15(13)19/h2-4,10-12H,5-9H2,1H3,(H,23,24)
InChIKeyPDEKPXLPKUXCMS-UHFFFAOYSA-N
XLogP2.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-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

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 74237935
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 756890
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
N-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-methylcyclobutanecarboxamide
CID 171336100
3-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 111381510
4-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
CID 171998496
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 175650160
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905861

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 6734114) is 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(C(=O)C1CC1C(=O)O)C1CCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PDEKPXLPKUXCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c1-20(16(22)11-7-12(11)17(23)24)10-5-6-21(8-10)9-13-14(18)3-2-4-15(13)19/h2-4,10-12H,5-9H2,1H3,(H,23,24).
What are the key properties of 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 354.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 6734114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).