3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid

C13H13Cl2FN2O3 — CID 83079198

IUPAC3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)Nc1c(Cl)cc(F)cc1Cl)C1CC1
InChIInChI=1S/C13H13Cl2FN2O3/c14-8-3-7(16)4-9(15)12(8)18-13(21)17-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21)
InChIKeyLXWIOIGHLBWITP-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.51
Rot. Bonds5

About 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid

3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid (PubChem CID 83079198) has the molecular formula C13H13Cl2FN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
PubChem CID83079198
Molecular FormulaC13H13Cl2FN2O3
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Name3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)Nc1c(Cl)cc(F)cc1Cl)C1CC1
InChIInChI=1S/C13H13Cl2FN2O3/c14-8-3-7(16)4-9(15)12(8)18-13(21)17-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21)
InChIKeyLXWIOIGHLBWITP-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 107614479
3-cyclopropyl-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid
CID 107576438
3-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-cyclopropylpropanoic acid
CID 82003672
1-(2,6-dichloro-4-fluorophenyl)-3-propan-2-ylurea
CID 116657360
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83077965
N-(2,6-dichloro-4-fluorophenyl)cyclopropanecarboxamide
CID 82889777
3-cyclopropyl-3-[(2,4-difluorobenzoyl)amino]propanoic acid
CID 81362386
1-(2-chloro-4,6-difluorophenyl)-3-propan-2-ylurea
CID 115871702
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136
2-chloro-N-[(2,6-dichloro-4-fluorophenyl)carbamoyl]acetamide
CID 83079339

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid (CID 83079198) is 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid is O=C(O)CC(NC(=O)Nc1c(Cl)cc(F)cc1Cl)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is LXWIOIGHLBWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O3/c14-8-3-7(16)4-9(15)12(8)18-13(21)17-10(5-11(19)20)6-1-2-6/h3-4,6,10H,1-2,5H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid?
3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 335.16 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 83079198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).