(1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C17H30N2O2 — CID 110201226

IUPAC(1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(C)C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O2/c1-13(2)17(21)19-12-8-4-3-7-11-18-16(20)14-9-5-6-10-15(14)19/h13-15H,3-12H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyQBSVJKINTAZOHX-CABCVRRESA-N
MW294.44 g/mol
LogP2.72
Rot. Bonds1

About (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201226) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201226
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(C)C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O2/c1-13(2)17(21)19-12-8-4-3-7-11-18-16(20)14-9-5-6-10-15(14)19/h13-15H,3-12H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyQBSVJKINTAZOHX-CABCVRRESA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201226) is (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is CC(C)C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is QBSVJKINTAZOHX-CABCVRRESA-N. The full InChI is InChI=1S/C17H30N2O2/c1-13(2)17(21)19-12-8-4-3-7-11-18-16(20)14-9-5-6-10-15(14)19/h13-15H,3-12H2,1-2H3,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 294.44 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2-methylpropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).