(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C18H32N2O2 — CID 110201195

IUPAC(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(C)CC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H32N2O2/c1-14(2)13-17(21)20-12-8-4-3-7-11-19-18(22)15-9-5-6-10-16(15)20/h14-16H,3-13H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyPEJQQZUEGMXDAQ-CVEARBPZSA-N
MW308.47 g/mol
LogP3.11
Rot. Bonds2

About (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201195) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201195
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCC(C)CC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H32N2O2/c1-14(2)13-17(21)20-12-8-4-3-7-11-19-18(22)15-9-5-6-10-16(15)20/h14-16H,3-13H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyPEJQQZUEGMXDAQ-CVEARBPZSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201195) is (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is CC(C)CC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is PEJQQZUEGMXDAQ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-14(2)13-17(21)20-12-8-4-3-7-11-19-18(22)15-9-5-6-10-16(15)20/h14-16H,3-13H2,1-2H3,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 308.47 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).