1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid

C16H23N3O4 — CID 87214204

IUPAC1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid
SMILESCC(O)(CN1CCCC(C(=O)O)C1)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C16H23N3O4/c1-16(22,10-19-8-2-3-12(9-19)15(20)21)13-6-4-11(5-7-13)14(17)18-23/h4-7,12,22-23H,2-3,8-10H2,1H3,(H2,17,18)(H,20,21)
InChIKeyDMROAOMFZWOZJQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.79
Rot. Bonds5

About 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid

1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid (PubChem CID 87214204) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid
PubChem CID87214204
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid
SMILESCC(O)(CN1CCCC(C(=O)O)C1)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C16H23N3O4/c1-16(22,10-19-8-2-3-12(9-19)15(20)21)13-6-4-11(5-7-13)14(17)18-23/h4-7,12,22-23H,2-3,8-10H2,1H3,(H2,17,18)(H,20,21)
InChIKeyDMROAOMFZWOZJQ-UHFFFAOYSA-N
XLogP0.79
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-(2-hydroxy-2-phenylpropyl)piperidine-3-carboxylate
CID 79037956
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008
1-(2-ethyl-2-hydroxybutyl)piperidine-3-carboxylic acid
CID 114494750
1-(2-methoxy-2,2-diphenylethyl)piperidine-3-carboxylic acid
CID 174416166
(3R)-1-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 58877777
1-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 21060232
(4-fluorophenyl)-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]methanone
CID 111436466
1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine-3-carboxylic acid
CID 122040846
1-(2-hydroxy-2-phenylpropyl)piperidine-4-carboxamide
CID 62373973
1-(3,3-difluorobutyl)piperidine-3-carboxylic acid
CID 84686575
1-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyl]piperidine-3-carboxylic acid
CID 10252950
1-[2-(4-carbamoylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026144

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid (CID 87214204) is 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid is CC(O)(CN1CCCC(C(=O)O)C1)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid?
The InChIKey is DMROAOMFZWOZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(22,10-19-8-2-3-12(9-19)15(20)21)13-6-4-11(5-7-13)14(17)18-23/h4-7,12,22-23H,2-3,8-10H2,1H3,(H2,17,18)(H,20,21).
What are the key properties of 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid?
1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 87214204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).