4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid

C14H17FN2O4 — CID 115438727

IUPAC4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid
SMILESNC(=O)c1cc(F)ccc1NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17FN2O4/c15-9-1-2-11(10(7-9)12(16)18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7,17H,3-6,8H2,(H2,16,18)(H,19,20)
InChIKeySPTAEJGTZSYFBD-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.22
Rot. Bonds5

About 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid

4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid (PubChem CID 115438727) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid
PubChem CID115438727
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid
SMILESNC(=O)c1cc(F)ccc1NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17FN2O4/c15-9-1-2-11(10(7-9)12(16)18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7,17H,3-6,8H2,(H2,16,18)(H,19,20)
InChIKeySPTAEJGTZSYFBD-UHFFFAOYSA-N
XLogP1.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2-carbamoylanilino)methyl]cyclobutane-1-carboxylic acid
CID 114890256
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid
CID 115438731
2-[(2-amino-2-methylpropyl)amino]-5-fluorobenzamide
CID 115303646
4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
2-(3-aminopropylamino)-5-fluorobenzamide
CID 63674481
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
4-(2-carbamoyl-4-fluoroanilino)-2,2-dimethylbutanoic acid
CID 114285529
1-[(2-carbamoyl-5-chloroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311118
1-[(2-carbamoyl-5-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433325
4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438559

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid (CID 115438727) is 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid is NC(=O)c1cc(F)ccc1NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid?
The InChIKey is SPTAEJGTZSYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-9-1-2-11(10(7-9)12(16)18)17-8-14(13(19)20)3-5-21-6-4-14/h1-2,7,17H,3-6,8H2,(H2,16,18)(H,19,20).
What are the key properties of 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid?
4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamoyl-4-fluoroanilino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).