(10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C16H28N2O — CID 178108515

IUPAC(10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(CC1CCC1)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C16H28N2O/c1-17(12-13-5-2-6-13)14-7-3-9-16(19)18-10-4-8-15(18)11-14/h13-15H,2-12H2,1H3/t14?,15-/m1/s1
InChIKeyQYFCDNYQRQJFNU-YSSOQSIOSA-N
MW264.41 g/mol
LogP2.65
Rot. Bonds3

About (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

(10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108515) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108515
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCN(CC1CCC1)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C16H28N2O/c1-17(12-13-5-2-6-13)14-7-3-9-16(19)18-10-4-8-15(18)11-14/h13-15H,2-12H2,1H3/t14?,15-/m1/s1
InChIKeyQYFCDNYQRQJFNU-YSSOQSIOSA-N
XLogP2.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108515) is (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is CN(CC1CCC1)C1CCCC(=O)N2CCC[C@@H]2C1.
What is the InChIKey of (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is QYFCDNYQRQJFNU-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H28N2O/c1-17(12-13-5-2-6-13)14-7-3-9-16(19)18-10-4-8-15(18)11-14/h13-15H,2-12H2,1H3/t14?,15-/m1/s1.
What are the key properties of (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 264.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-[cyclobutylmethyl(methyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).