(3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide

C13H21N5O3 — CID 162624368

IUPAC(3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide
SMILES[H]/N=C(\NC(=O)[C@@H]1CCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H21N5O3/c1-16-5-4-8(6-16)12(19)15-11(14)10-3-2-9-7-17(10)13(20)18(9)21/h8-10,21H,2-7H2,1H3,(H2,14,15,19)/t8-,9-,10+/m1/s1
InChIKeyNUWOMSCQRQNDEE-BBBLOLIVSA-N
MW295.34 g/mol
LogP-0.31
Rot. Bonds2

About (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide

(3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 162624368) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide
PubChem CID162624368
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name(3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide
SMILES[H]/N=C(\NC(=O)[C@@H]1CCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H21N5O3/c1-16-5-4-8(6-16)12(19)15-11(14)10-3-2-9-7-17(10)13(20)18(9)21/h8-10,21H,2-7H2,1H3,(H2,14,15,19)/t8-,9-,10+/m1/s1
InChIKeyNUWOMSCQRQNDEE-BBBLOLIVSA-N
XLogP-0.31
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.31
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 (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide (CID 162624368) is (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide is [H]/N=C(\NC(=O)[C@@H]1CCN(C)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is NUWOMSCQRQNDEE-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-16-5-4-8(6-16)12(19)15-11(14)10-3-2-9-7-17(10)13(20)18(9)21/h8-10,21H,2-7H2,1H3,(H2,14,15,19)/t8-,9-,10+/m1/s1.
What are the key properties of (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide?
(3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 295.34 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 162624368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).