(3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

C17H27NO3 — CID 11000862

IUPAC(3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)[C@H]1CCCC(=O)N2[C@H]1CC[C@H]2[C@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C17H27NO3/c1-10(2)12-5-4-6-16(19)18-13(12)7-8-14(18)15-9-11(3)17(20)21-15/h10-15H,4-9H2,1-3H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyOJNWKXVQLOYPNO-AIEDFZFUSA-N
MW293.41 g/mol
LogP2.75
Rot. Bonds2

About (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one

(3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (PubChem CID 11000862) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name(3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
PubChem CID11000862
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
SMILESCC(C)[C@H]1CCCC(=O)N2[C@H]1CC[C@H]2[C@H]1C[C@H](C)C(=O)O1
InChIInChI=1S/C17H27NO3/c1-10(2)12-5-4-6-16(19)18-13(12)7-8-14(18)15-9-11(3)17(20)21-15/h10-15H,4-9H2,1-3H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyOJNWKXVQLOYPNO-AIEDFZFUSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The IUPAC name of (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (CID 11000862) is (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is CC(C)[C@H]1CCCC(=O)N2[C@H]1CC[C@H]2[C@H]1C[C@H](C)C(=O)O1.
What is the InChIKey of (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
The InChIKey is OJNWKXVQLOYPNO-AIEDFZFUSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10(2)12-5-4-6-16(19)18-13(12)7-8-14(18)15-9-11(3)17(20)21-15/h10-15H,4-9H2,1-3H3/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one?
(3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one has a molecular weight of 293.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,9aS)-3-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 11000862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).