4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid

C14H17ClN2O4 — CID 104959706

IUPAC4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN(C(=O)Nc2cc(C(=O)O)ccc2Cl)C[C@H](C)O1
InChIInChI=1S/C14H17ClN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-5-10(13(18)19)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)/t8-,9+
InChIKeyWBUMOKQCCNPNOU-DTORHVGOSA-N
MW312.75 g/mol
LogP2.68
Rot. Bonds2

About 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid

4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid (PubChem CID 104959706) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
PubChem CID104959706
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN(C(=O)Nc2cc(C(=O)O)ccc2Cl)C[C@H](C)O1
InChIInChI=1S/C14H17ClN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-5-10(13(18)19)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)/t8-,9+
InChIKeyWBUMOKQCCNPNOU-DTORHVGOSA-N
XLogP2.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid (CID 104959706) is 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid is C[C@@H]1CN(C(=O)Nc2cc(C(=O)O)ccc2Cl)C[C@H](C)O1.
What is the InChIKey of 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
The InChIKey is WBUMOKQCCNPNOU-DTORHVGOSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8-6-17(7-9(2)21-8)14(20)16-12-5-10(13(18)19)3-4-11(12)15/h3-5,8-9H,6-7H2,1-2H3,(H,16,20)(H,18,19)/t8-,9+.
What are the key properties of 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid?
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 104959706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).