4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid

C17H23FN2O4 — CID 113227118

IUPAC4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-4-5-12(10-20)19-14-9-11(15(21)22)6-7-13(14)18/h6-7,9,12,19H,4-5,8,10H2,1-3H3,(H,21,22)
InChIKeyDFQNBYWVMQHPAS-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.34
Rot. Bonds3

About 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid

4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid (PubChem CID 113227118) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
PubChem CID113227118
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-4-5-12(10-20)19-14-9-11(15(21)22)6-7-13(14)18/h6-7,9,12,19H,4-5,8,10H2,1-3H3,(H,21,22)
InChIKeyDFQNBYWVMQHPAS-UHFFFAOYSA-N
XLogP3.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855983
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid (CID 113227118) is 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid is CC(C)(C)OC(=O)N1CCCC(Nc2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid?
The InChIKey is DFQNBYWVMQHPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-8-4-5-12(10-20)19-14-9-11(15(21)22)6-7-13(14)18/h6-7,9,12,19H,4-5,8,10H2,1-3H3,(H,21,22).
What are the key properties of 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid?
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid has a molecular weight of 338.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 113227118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).