4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid

C19H19FN2O4 — CID 103393121

IUPAC4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid
SMILESO=C(NC1CC(Nc2cc(C(=O)O)ccc2F)C1)OCc1ccccc1
InChIInChI=1S/C19H19FN2O4/c20-16-7-6-13(18(23)24)8-17(16)21-14-9-15(10-14)22-19(25)26-11-12-4-2-1-3-5-12/h1-8,14-15,21H,9-11H2,(H,22,25)(H,23,24)
InChIKeyWXBTXIPNGVNEBY-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.39
Rot. Bonds6

About 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid

4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid (PubChem CID 103393121) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid
PubChem CID103393121
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid
SMILESO=C(NC1CC(Nc2cc(C(=O)O)ccc2F)C1)OCc1ccccc1
InChIInChI=1S/C19H19FN2O4/c20-16-7-6-13(18(23)24)8-17(16)21-14-9-15(10-14)22-19(25)26-11-12-4-2-1-3-5-12/h1-8,14-15,21H,9-11H2,(H,22,25)(H,23,24)
InChIKeyWXBTXIPNGVNEBY-UHFFFAOYSA-N
XLogP3.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate
CID 103393393
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
benzyl N-[3-(5-chloro-2-methoxyanilino)cyclobutyl]carbamate
CID 103392787
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
benzyl N-[3-(3-carbamoylanilino)cyclobutyl]carbamate
CID 103392870
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
benzyl N-[3-(3-hydroxy-2,4-dimethylanilino)cyclobutyl]carbamate
CID 103393149
benzyl 4-(5-carbamoyl-2-fluoroanilino)piperidine-1-carboxylate
CID 114280143
benzyl N-[3-[(3-fluorophenyl)methylamino]cyclobutyl]carbamate
CID 103392944

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid (CID 103393121) is 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid is O=C(NC1CC(Nc2cc(C(=O)O)ccc2F)C1)OCc1ccccc1.
What is the InChIKey of 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid?
The InChIKey is WXBTXIPNGVNEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c20-16-7-6-13(18(23)24)8-17(16)21-14-9-15(10-14)22-19(25)26-11-12-4-2-1-3-5-12/h1-8,14-15,21H,9-11H2,(H,22,25)(H,23,24).
What are the key properties of 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid?
4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid has a molecular weight of 358.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid is sourced from PubChem (CID 103393121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).