1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H20ClFN2O3 — CID 122009563

IUPAC1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)N1CCC(C(=O)O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C16H20ClFN2O3/c1-9(2)14(12-4-3-11(17)7-13(12)18)19-16(23)20-6-5-10(8-20)15(21)22/h3-4,7,9-10,14H,5-6,8H2,1-2H3,(H,19,23)(H,21,22)
InChIKeySXMLYXOKMQHAEB-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.29
Rot. Bonds4

About 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122009563) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122009563
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)N1CCC(C(=O)O)C1)c1ccc(Cl)cc1F
InChIInChI=1S/C16H20ClFN2O3/c1-9(2)14(12-4-3-11(17)7-13(12)18)19-16(23)20-6-5-10(8-20)15(21)22/h3-4,7,9-10,14H,5-6,8H2,1-2H3,(H,19,23)(H,21,22)
InChIKeySXMLYXOKMQHAEB-UHFFFAOYSA-N
XLogP3.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122001887
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009769
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99628195
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122009563) is 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)C(NC(=O)N1CCC(C(=O)O)C1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SXMLYXOKMQHAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-9(2)14(12-4-3-11(17)7-13(12)18)19-16(23)20-6-5-10(8-20)15(21)22/h3-4,7,9-10,14H,5-6,8H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 342.80 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).