2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid

C14H17FN2O4 — CID 61186692

IUPAC2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
SMILESCC1CN(C(=O)Nc2cc(F)ccc2C(=O)O)CC(C)O1
InChIInChI=1S/C14H17FN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-5-10(15)3-4-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWPVBNZHSQBKVTN-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.16
Rot. Bonds2

About 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid

2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid (PubChem CID 61186692) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
PubChem CID61186692
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
SMILESCC1CN(C(=O)Nc2cc(F)ccc2C(=O)O)CC(C)O1
InChIInChI=1S/C14H17FN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-5-10(15)3-4-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWPVBNZHSQBKVTN-UHFFFAOYSA-N
XLogP2.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6R)-N-(2-bromo-4-fluorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 94187519
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
4-fluoro-2-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61439185
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-5-iodobenzoic acid
CID 63111639
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
CID 106670745
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 114799068
5-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-2-hydroxybenzoic acid
CID 104959655
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
4-fluoro-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363899
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid (CID 61186692) is 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid is CC1CN(C(=O)Nc2cc(F)ccc2C(=O)O)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is WPVBNZHSQBKVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-5-10(15)3-4-11(12)13(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid?
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 61186692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).