1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one

C20H30N2O — CID 92586720

IUPAC1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C
InChIInChI=1S/C20H30N2O/c1-3-10-19(23)22-15-17(16-11-6-4-7-12-16)20-18(22)13-8-5-9-14-21(20)2/h4,6-7,11-12,17-18,20H,3,5,8-10,13-15H2,1-2H3/t17-,18+,20-/m0/s1
InChIKeyHGAJLESYHYZMID-NSHGMRRFSA-N
MW314.47 g/mol
LogP3.66
Rot. Bonds3

About 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one

1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one (PubChem CID 92586720) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
PubChem CID92586720
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C
InChIInChI=1S/C20H30N2O/c1-3-10-19(23)22-15-17(16-11-6-4-7-12-16)20-18(22)13-8-5-9-14-21(20)2/h4,6-7,11-12,17-18,20H,3,5,8-10,13-15H2,1-2H3/t17-,18+,20-/m0/s1
InChIKeyHGAJLESYHYZMID-NSHGMRRFSA-N
XLogP3.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one?
The IUPAC name of 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one (CID 92586720) is 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one?
The canonical SMILES for 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one is CCCC(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C.
What is the InChIKey of 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one?
The InChIKey is HGAJLESYHYZMID-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H30N2O/c1-3-10-19(23)22-15-17(16-11-6-4-7-12-16)20-18(22)13-8-5-9-14-21(20)2/h4,6-7,11-12,17-18,20H,3,5,8-10,13-15H2,1-2H3/t17-,18+,20-/m0/s1.
What are the key properties of 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one?
1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one is sourced from PubChem (CID 92586720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).