5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid

C13H14F2N2O3 — CID 61197047

IUPAC5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
SMILESO=C(NCC1CCC1)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H14F2N2O3/c14-9-5-10(15)11(4-8(9)12(18)19)17-13(20)16-6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20)
InChIKeyICDPDXJOVPETPZ-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.58
Rot. Bonds4

About 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid

5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid (PubChem CID 61197047) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
PubChem CID61197047
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
SMILESO=C(NCC1CCC1)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H14F2N2O3/c14-9-5-10(15)11(4-8(9)12(18)19)17-13(20)16-6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20)
InChIKeyICDPDXJOVPETPZ-UHFFFAOYSA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
5-(cyclopropylmethylamino)-2,4-difluorobenzoic acid
CID 43737180
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2,4-difluoro-5-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675414
1-(cyclopropylmethyl)-3-(2,5-difluorophenyl)urea
CID 3873240
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
2,4-difluoro-5-(2-sulfamoylethylcarbamoylamino)benzoic acid
CID 61202634
2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
CID 62693985
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid (CID 61197047) is 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid is O=C(NCC1CCC1)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid?
The InChIKey is ICDPDXJOVPETPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c14-9-5-10(15)11(4-8(9)12(18)19)17-13(20)16-6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid?
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid has a molecular weight of 284.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid is sourced from PubChem (CID 61197047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).