4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid

C15H19N3O4 — CID 87869789

IUPAC4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid
SMILESN/C(=N/OC(=O)Cc1ccccc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H19N3O4/c16-14(12-6-8-18(9-7-12)15(20)21)17-22-13(19)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,16,17)(H,20,21)
InChIKeyOSEOPHLHTLNJTF-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.43
Rot. Bonds4

About 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid

4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid (PubChem CID 87869789) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid
PubChem CID87869789
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid
SMILESN/C(=N/OC(=O)Cc1ccccc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H19N3O4/c16-14(12-6-8-18(9-7-12)15(20)21)17-22-13(19)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,16,17)(H,20,21)
InChIKeyOSEOPHLHTLNJTF-UHFFFAOYSA-N
XLogP1.43
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
N'-hydroxy-1-[2-(3-methoxyphenyl)acetyl]piperidine-4-carboximidamide
CID 77039394
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 1-(2-oxo-3-phenylpropanoyl)pyrrolidine-3-carboxylate
CID 176728132
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
cyclopropyl 2-phenylacetate
CID 135066962
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 23996066
[(E)-(1-amino-2-phenylethylidene)amino] propanoate
CID 100802192
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
4-(N'-hydroxycarbamimidoyl)-N-phenylpiperidine-1-carboxamide
CID 77038685
[[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 2-phenylacetate
CID 3130761
(2R)-1-(2-phenylacetyl)oxypyrrolidine-2-carboxylic acid
CID 682262

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid (CID 87869789) is 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid is N/C(=N/OC(=O)Cc1ccccc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid?
The InChIKey is OSEOPHLHTLNJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c16-14(12-6-8-18(9-7-12)15(20)21)17-22-13(19)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,16,17)(H,20,21).
What are the key properties of 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid?
4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N'-(2-phenylacetyl)oxycarbamimidoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87869789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).