3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid

C25H29ClN3O7+ — CID 155011695

IUPAC3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
SMILESCOC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CCl)C(=O)O)c1
InChIInChI=1S/C25H28ClN3O7/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-29(20)25(34)36-16-28-12-7-10-18(15-28)22(30)27-19(14-26)23(31)32/h2-4,7-10,12,15,19-21H,5-6,11,13-14,16H2,1H3,(H-,27,30,31,32)/p+1/t19?,20-,21?/m1/s1
InChIKeyZRAFYDYTQDLQOS-NYLDSWQDSA-O
MW518.97 g/mol
LogP2.30
Rot. Bonds9

About 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid

3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid (PubChem CID 155011695) has the molecular formula C25H29ClN3O7+ and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
PubChem CID155011695
Molecular FormulaC25H29ClN3O7+
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
SMILESCOC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CCl)C(=O)O)c1
InChIInChI=1S/C25H28ClN3O7/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-29(20)25(34)36-16-28-12-7-10-18(15-28)22(30)27-19(14-26)23(31)32/h2-4,7-10,12,15,19-21H,5-6,11,13-14,16H2,1H3,(H-,27,30,31,32)/p+1/t19?,20-,21?/m1/s1
InChIKeyZRAFYDYTQDLQOS-NYLDSWQDSA-O
XLogP2.30
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S,3R)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid
CID 139485303
[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl (2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 155011716
(2S)-2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid
CID 71498597
2-[[2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]acetyl]amino]propanoic acid chloride
CID 169425588
propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 158901829
phosphonooxymethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 71244658
2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid
CID 178113845
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
2-acetamidoethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 90368050
2-(prop-1-en-2-ylamino)ethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 89400071
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 130215972
methyl (2R)-2-[(2R)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 52942312

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid (CID 155011695) is 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid is COC(=O)C(c1ccccc1)[C@H]1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CCl)C(=O)O)c1.
What is the InChIKey of 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
The InChIKey is ZRAFYDYTQDLQOS-NYLDSWQDSA-O. The full InChI is InChI=1S/C25H28ClN3O7/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-29(20)25(34)36-16-28-12-7-10-18(15-28)22(30)27-19(14-26)23(31)32/h2-4,7-10,12,15,19-21H,5-6,11,13-14,16H2,1H3,(H-,27,30,31,32)/p+1/t19?,20-,21?/m1/s1.
What are the key properties of 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid?
3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid has a molecular weight of 518.97 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 155011695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).