3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid

C25H29N3O5 — CID 124993571

IUPAC3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid
SMILESC[C@]1(C2CCN(CC(=O)Nc3cccc(C(=O)O)c3)CC2)CN(c2ccccc2)C(=O)CO1
InChIInChI=1S/C25H29N3O5/c1-25(17-28(23(30)16-33-25)21-8-3-2-4-9-21)19-10-12-27(13-11-19)15-22(29)26-20-7-5-6-18(14-20)24(31)32/h2-9,14,19H,10-13,15-17H2,1H3,(H,26,29)(H,31,32)/t25-/m1/s1
InChIKeyPYOYHSDDTWBDSL-RUZDIDTESA-N
MW451.52 g/mol
LogP2.86
Rot. Bonds6

About 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid

3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid (PubChem CID 124993571) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid
PubChem CID124993571
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid
SMILESC[C@]1(C2CCN(CC(=O)Nc3cccc(C(=O)O)c3)CC2)CN(c2ccccc2)C(=O)CO1
InChIInChI=1S/C25H29N3O5/c1-25(17-28(23(30)16-33-25)21-8-3-2-4-9-21)19-10-12-27(13-11-19)15-22(29)26-20-7-5-6-18(14-20)24(31)32/h2-9,14,19H,10-13,15-17H2,1H3,(H,26,29)(H,31,32)/t25-/m1/s1
InChIKeyPYOYHSDDTWBDSL-RUZDIDTESA-N
XLogP2.86
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

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N-(3-acetylphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]acetamide
CID 52689774
2-[4-[(2R)-4-benzyl-2-methyl-5-oxomorpholin-2-yl]piperidin-1-yl]acetamide
CID 124950770
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N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9209614
N-(3-acetylphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 22197270
3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid
CID 91843953
1-[2-(3-bromoanilino)-2-oxoethyl]-4-methylpiperidine-4-carboxylic acid
CID 63124915
N-(3-acetylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410437
3-[[2-[(1R,10R,12R,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]acetyl]amino]benzoic acid
CID 110147946
3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539004

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid (CID 124993571) is 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid is C[C@]1(C2CCN(CC(=O)Nc3cccc(C(=O)O)c3)CC2)CN(c2ccccc2)C(=O)CO1.
What is the InChIKey of 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid?
The InChIKey is PYOYHSDDTWBDSL-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(17-28(23(30)16-33-25)21-8-3-2-4-9-21)19-10-12-27(13-11-19)15-22(29)26-20-7-5-6-18(14-20)24(31)32/h2-9,14,19H,10-13,15-17H2,1H3,(H,26,29)(H,31,32)/t25-/m1/s1.
What are the key properties of 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid?
3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid has a molecular weight of 451.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(2S)-2-methyl-5-oxo-4-phenylmorpholin-2-yl]piperidin-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 124993571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).