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

C17H30N2O3 — CID 110201207

IUPAC(1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOCCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O3/c1-22-13-10-16(20)19-12-7-3-2-6-11-18-17(21)14-8-4-5-9-15(14)19/h14-15H,2-13H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyAPZLNOXBRKCTKP-CABCVRRESA-N
MW310.44 g/mol
LogP2.10
Rot. Bonds3

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

(1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201207) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201207
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name(1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOCCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H30N2O3/c1-22-13-10-16(20)19-12-7-3-2-6-11-18-17(21)14-8-4-5-9-15(14)19/h14-15H,2-13H2,1H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyAPZLNOXBRKCTKP-CABCVRRESA-N
XLogP2.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201207) is (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is COCCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is APZLNOXBRKCTKP-CABCVRRESA-N. The full InChI is InChI=1S/C17H30N2O3/c1-22-13-10-16(20)19-12-7-3-2-6-11-18-17(21)14-8-4-5-9-15(14)19/h14-15H,2-13H2,1H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 310.44 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(3-methoxypropanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).