(1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C17H32N2O — CID 110199292

IUPAC(1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(C)CCN1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H32N2O/c1-14(2)10-13-19-12-6-4-3-5-11-18-17(20)15-8-7-9-16(15)19/h14-16H,3-13H2,1-2H3,(H,18,20)/t15-,16+/m1/s1
InChIKeyHUXXOBFLEDOIJH-CVEARBPZSA-N
MW280.46 g/mol
LogP3.19
Rot. Bonds3

About (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199292) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199292
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name(1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCC(C)CCN1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C17H32N2O/c1-14(2)10-13-19-12-6-4-3-5-11-18-17(20)15-8-7-9-16(15)19/h14-16H,3-13H2,1-2H3,(H,18,20)/t15-,16+/m1/s1
InChIKeyHUXXOBFLEDOIJH-CVEARBPZSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199292) is (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CC(C)CCN1CCCCCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is HUXXOBFLEDOIJH-CVEARBPZSA-N. The full InChI is InChI=1S/C17H32N2O/c1-14(2)10-13-19-12-6-4-3-5-11-18-17(20)15-8-7-9-16(15)19/h14-16H,3-13H2,1-2H3,(H,18,20)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 280.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(3-methylbutyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).