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

C14H23N5O3 — CID 166061147

IUPACN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H23N5O3/c1-17-6-4-9(5-7-17)13(20)16-12(15)11-3-2-10-8-18(11)14(21)19(10)22/h9-11,22H,2-8H2,1H3,(H2,15,16,20)/t10-,11+/m1/s1
InChIKeyRCKUEFXZUVAWEA-MNOVXSKESA-N
MW309.37 g/mol
LogP0.08
Rot. Bonds2

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

N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide (PubChem CID 166061147) 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]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide
PubChem CID166061147
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]-1-methylpiperidine-4-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCN(C)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H23N5O3/c1-17-6-4-9(5-7-17)13(20)16-12(15)11-3-2-10-8-18(11)14(21)19(10)22/h9-11,22H,2-8H2,1H3,(H2,15,16,20)/t10-,11+/m1/s1
InChIKeyRCKUEFXZUVAWEA-MNOVXSKESA-N
XLogP0.08
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.08
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]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide (CID 166061147) is N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide is [H]/N=C(\NC(=O)C1CCN(C)CC1)[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]-1-methylpiperidine-4-carboxamide?
The InChIKey is RCKUEFXZUVAWEA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23N5O3/c1-17-6-4-9(5-7-17)13(20)16-12(15)11-3-2-10-8-18(11)14(21)19(10)22/h9-11,22H,2-8H2,1H3,(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]-1-methylpiperidine-4-carboxamide?
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 0.08, 2 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]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 166061147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).