3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid

C11H12ClFN2O3 — CID 61199394

IUPAC3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H12ClFN2O3/c1-6(4-10(16)17)14-11(18)15-9-5-7(12)2-3-8(9)13/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWTLVHMVTADQDFE-UHFFFAOYSA-N
MW274.68 g/mol
LogP2.46
Rot. Bonds4

About 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid

3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid (PubChem CID 61199394) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
PubChem CID61199394
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H12ClFN2O3/c1-6(4-10(16)17)14-11(18)15-9-5-7(12)2-3-8(9)13/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWTLVHMVTADQDFE-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
CID 61194813
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
CID 61197131
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
(2R)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanamide
CID 97261258
1-(2,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023669
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932
ethyl (3R)-3-[(2,5-dichlorophenyl)carbamoylamino]butanoate
CID 96542158
3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
CID 61194064
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid (CID 61199394) is 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is WTLVHMVTADQDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-6(4-10(16)17)14-11(18)15-9-5-7(12)2-3-8(9)13/h2-3,5-6H,4H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid?
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 274.68 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61199394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).