2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid

C12H13FN2O4 — CID 83095800

IUPAC2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid
SMILESNC(=O)C1COCCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H13FN2O4/c13-8-3-1-2-7(12(17)18)10(8)15-4-5-19-6-9(15)11(14)16/h1-3,9H,4-6H2,(H2,14,16)(H,17,18)
InChIKeyWDAJRTMTACZWMS-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.21
Rot. Bonds3

About 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid

2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid (PubChem CID 83095800) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid
PubChem CID83095800
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid
SMILESNC(=O)C1COCCN1c1c(F)cccc1C(=O)O
InChIInChI=1S/C12H13FN2O4/c13-8-3-1-2-7(12(17)18)10(8)15-4-5-19-6-9(15)11(14)16/h1-3,9H,4-6H2,(H2,14,16)(H,17,18)
InChIKeyWDAJRTMTACZWMS-UHFFFAOYSA-N
XLogP0.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-amino-2,3-difluorophenyl)morpholine-3-carboxamide
CID 83101424
4-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]morpholine-3-carboxamide
CID 83095812
3-amino-2-[3-(ethylcarbamoyl)morpholin-4-yl]benzoic acid
CID 115935490
4-(3-carbamoylmorpholin-4-yl)-2-methylbenzoic acid
CID 83096397
3-fluoro-2-morpholin-4-ylbenzamide
CID 157343008
4-(3-bromophenyl)morpholine-3-carboxamide
CID 130363342
5-(3-carbamoylmorpholin-4-yl)thiophene-2-carboxylic acid
CID 83095887
4-(2-amino-3-fluorophenyl)sulfonylmorpholine-3-carboxamide
CID 83094650
2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
CID 83098123
4-(3-amino-5-fluorophenyl)morpholine-3-carboxamide
CID 83102105
4-(2-iodo-3-methylbenzoyl)morpholine-3-carboxamide
CID 113346648
4-(2-carbamothioyl-6-methylphenyl)-N-ethylmorpholine-3-carboxamide
CID 107108513

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid (CID 83095800) is 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid is NC(=O)C1COCCN1c1c(F)cccc1C(=O)O.
What is the InChIKey of 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid?
The InChIKey is WDAJRTMTACZWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-8-3-1-2-7(12(17)18)10(8)15-4-5-19-6-9(15)11(14)16/h1-3,9H,4-6H2,(H2,14,16)(H,17,18).
What are the key properties of 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid?
2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid has a molecular weight of 268.24 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoylmorpholin-4-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 83095800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).