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

C14H23N5O3 — CID 162624378

IUPACN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide
SMILES[H]/N=C(\NC(=O)CN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H23N5O3/c15-13(16-12(20)9-17-6-2-1-3-7-17)11-5-4-10-8-18(11)14(21)19(10)22/h10-11,22H,1-9H2,(H2,15,16,20)/t10-,11+/m1/s1
InChIKeyJXMRYASNOZFYAU-MNOVXSKESA-N
MW309.37 g/mol
LogP0.22
Rot. Bonds3

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

N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide (PubChem CID 162624378) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide
PubChem CID162624378
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide
SMILES[H]/N=C(\NC(=O)CN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H23N5O3/c15-13(16-12(20)9-17-6-2-1-3-7-17)11-5-4-10-8-18(11)14(21)19(10)22/h10-11,22H,1-9H2,(H2,15,16,20)/t10-,11+/m1/s1
InChIKeyJXMRYASNOZFYAU-MNOVXSKESA-N
XLogP0.22
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.22
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 N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide?
The IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide (CID 162624378) is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide is [H]/N=C(\NC(=O)CN1CCCCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide?
The InChIKey is JXMRYASNOZFYAU-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23N5O3/c15-13(16-12(20)9-17-6-2-1-3-7-17)11-5-4-10-8-18(11)14(21)19(10)22/h10-11,22H,1-9H2,(H2,15,16,20)/t10-,11+/m1/s1.
What are the key properties of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide?
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide has a molecular weight of 309.37 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 162624378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).