4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid

C20H22N2O4 — CID 124703916

IUPAC4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C20H22N2O4/c23-19(21-12-15-6-8-17(9-7-15)20(24)25)18-14-22(10-11-26-18)13-16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyHHOWJOZRLKOLRW-SFHVURJKSA-N
MW354.41 g/mol
LogP1.90
Rot. Bonds6

About 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid

4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 124703916) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID124703916
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)cc1
InChIInChI=1S/C20H22N2O4/c23-19(21-12-15-6-8-17(9-7-15)20(24)25)18-14-22(10-11-26-18)13-16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,23)(H,24,25)/t18-/m0/s1
InChIKeyHHOWJOZRLKOLRW-SFHVURJKSA-N
XLogP1.90
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-[(2R)-4-benzylmorpholin-2-yl]acetyl]amino]methyl]benzoic acid
CID 124703826
(2S)-4-benzyl-N-(2-methoxyethyl)morpholine-2-carboxamide
CID 95636050
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905
[(2S)-4-benzylmorpholin-2-yl]-phenylmethanone;(4-benzylmorpholin-2-yl)-phenylmethanone
CID 158902777
(2S)-4-benzyl-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]morpholine-2-carboxamide
CID 95775991
4-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]morpholine-2-carboxamide
CID 58504652
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
(2S)-N-ethyl-4-[(3-phenoxyphenyl)methyl]morpholine-2-carboxamide
CID 125486482
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
CID 81205300
(2R)-4-benzyl-N-[(1R)-1-cyano-2-methylpropyl]morpholine-2-carboxamide
CID 97216021

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid (CID 124703916) is 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)[C@@H]2CN(Cc3ccccc3)CCO2)cc1.
What is the InChIKey of 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HHOWJOZRLKOLRW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(21-12-15-6-8-17(9-7-15)20(24)25)18-14-22(10-11-26-18)13-16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,23)(H,24,25)/t18-/m0/s1.
What are the key properties of 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid?
4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-4-benzylmorpholine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 124703916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).