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

C16H28N2O3 — CID 110201188

IUPAC(1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H28N2O3/c1-21-12-15(19)18-11-7-3-2-6-10-17-16(20)13-8-4-5-9-14(13)18/h13-14H,2-12H2,1H3,(H,17,20)/t13-,14+/m1/s1
InChIKeySCBUCVYOOASFRT-KGLIPLIRSA-N
MW296.41 g/mol
LogP1.71
Rot. Bonds2

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

(1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201188) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201188
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H28N2O3/c1-21-12-15(19)18-11-7-3-2-6-10-17-16(20)13-8-4-5-9-14(13)18/h13-14H,2-12H2,1H3,(H,17,20)/t13-,14+/m1/s1
InChIKeySCBUCVYOOASFRT-KGLIPLIRSA-N
XLogP1.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201188) is (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is COCC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is SCBUCVYOOASFRT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-21-12-15(19)18-11-7-3-2-6-10-17-16(20)13-8-4-5-9-14(13)18/h13-14H,2-12H2,1H3,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 296.41 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2-methoxyacetyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).