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

C15H23N5O4 — CID 166061174

IUPAC(2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide
SMILES[H]/N=C(\NC(=O)[C@H]1CCCCN1C(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C15H23N5O4/c1-9(21)18-7-3-2-4-12(18)14(22)17-13(16)11-6-5-10-8-19(11)15(23)20(10)24/h10-12,24H,2-8H2,1H3,(H2,16,17,22)/t10-,11+,12-/m1/s1
InChIKeyKRSQBEOCPWSUDO-GRYCIOLGSA-N
MW337.38 g/mol
LogP0.14
Rot. Bonds2

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

(2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide (PubChem CID 166061174) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide
PubChem CID166061174
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name(2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide
SMILES[H]/N=C(\NC(=O)[C@H]1CCCCN1C(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C15H23N5O4/c1-9(21)18-7-3-2-4-12(18)14(22)17-13(16)11-6-5-10-8-19(11)15(23)20(10)24/h10-12,24H,2-8H2,1H3,(H2,16,17,22)/t10-,11+,12-/m1/s1
InChIKeyKRSQBEOCPWSUDO-GRYCIOLGSA-N
XLogP0.14
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 ≤ 50.14
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 (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide (CID 166061174) is (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide is [H]/N=C(\NC(=O)[C@H]1CCCCN1C(C)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide?
The InChIKey is KRSQBEOCPWSUDO-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-9(21)18-7-3-2-4-12(18)14(22)17-13(16)11-6-5-10-8-19(11)15(23)20(10)24/h10-12,24H,2-8H2,1H3,(H2,16,17,22)/t10-,11+,12-/m1/s1.
What are the key properties of (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide?
(2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]piperidine-2-carboxamide is sourced from PubChem (CID 166061174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).