(12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide

C13H22ClN3O2 — CID 89193296

IUPAC(12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide
SMILESNC(=O)[C@@H]1CCCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C13H22ClN3O2/c14-6-8-17-7-5-9-3-1-2-4-10(12(15)18)11(9)16-13(17)19/h9-11H,1-8H2,(H2,15,18)(H,16,19)/t9?,10-,11?/m1/s1
InChIKeyXEPGNDUAFGIUFY-HSOILSAZSA-N
MW287.79 g/mol
LogP1.30
Rot. Bonds3

About (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide

(12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide (PubChem CID 89193296) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide.

Molecular Properties

Compound Name(12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide
PubChem CID89193296
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name(12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide
SMILESNC(=O)[C@@H]1CCCCC2CCN(CCCl)C(=O)NC21
InChIInChI=1S/C13H22ClN3O2/c14-6-8-17-7-5-9-3-1-2-4-10(12(15)18)11(9)16-13(17)19/h9-11H,1-8H2,(H2,15,18)(H,16,19)/t9?,10-,11?/m1/s1
InChIKeyXEPGNDUAFGIUFY-HSOILSAZSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
The IUPAC name of (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide (CID 89193296) is (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide.
What is the SMILES notation for (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
The canonical SMILES for (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide is NC(=O)[C@@H]1CCCCC2CCN(CCCl)C(=O)NC21.
What is the InChIKey of (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
The InChIKey is XEPGNDUAFGIUFY-HSOILSAZSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c14-6-8-17-7-5-9-3-1-2-4-10(12(15)18)11(9)16-13(17)19/h9-11H,1-8H2,(H2,15,18)(H,16,19)/t9?,10-,11?/m1/s1.
What are the key properties of (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide?
(12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide has a molecular weight of 287.79 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-4-(2-chloroethyl)-3-oxo-2,4-diazabicyclo[5.5.0]dodecane-12-carboxamide is sourced from PubChem (CID 89193296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).