1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide

C15H23N5O4 — CID 166061088

IUPAC1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCN(C(C)=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C15H23N5O4/c1-9(21)18-6-4-10(5-7-18)14(22)17-13(16)12-3-2-11-8-19(12)15(23)20(11)24/h10-12,24H,2-8H2,1H3,(H2,16,17,22)/t11-,12+/m1/s1
InChIKeyOZBVYCZETSXEKS-NEPJUHHUSA-N
MW337.38 g/mol
LogP-0.00
Rot. Bonds2

About 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide

1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide (PubChem CID 166061088) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide
PubChem CID166061088
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCN(C(C)=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C15H23N5O4/c1-9(21)18-6-4-10(5-7-18)14(22)17-13(16)12-3-2-11-8-19(12)15(23)20(11)24/h10-12,24H,2-8H2,1H3,(H2,16,17,22)/t11-,12+/m1/s1
InChIKeyOZBVYCZETSXEKS-NEPJUHHUSA-N
XLogP-0.00
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide (CID 166061088) is 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide is [H]/N=C(\NC(=O)C1CCN(C(C)=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide?
The InChIKey is OZBVYCZETSXEKS-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-9(21)18-6-4-10(5-7-18)14(22)17-13(16)12-3-2-11-8-19(12)15(23)20(11)24/h10-12,24H,2-8H2,1H3,(H2,16,17,22)/t11-,12+/m1/s1.
What are the key properties of 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide?
1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide has a molecular weight of 337.38 g/mol, XLogP of -0.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-4-carboxamide is sourced from PubChem (CID 166061088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).