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

C16H25NO3 — CID 11780897

IUPAC(3S,9R,9aS)-3-[(2R)-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]1CCC(=O)O1
InChIInChI=1S/C16H25NO3/c1-10(2)11-4-3-5-15(18)17-12(11)6-7-13(17)14-8-9-16(19)20-14/h10-14H,3-9H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyCDKXQWKNIORLMN-ZOBORPQBSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds2

About (3S,9R,9aS)-3-[(2R)-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)-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 11780897) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3S,9R,9aS)-3-[(2R)-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)-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one
PubChem CID11780897
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3S,9R,9aS)-3-[(2R)-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]1CCC(=O)O1
InChIInChI=1S/C16H25NO3/c1-10(2)11-4-3-5-15(18)17-12(11)6-7-13(17)14-8-9-16(19)20-14/h10-14H,3-9H2,1-2H3/t11-,12+,13+,14-/m1/s1
InChIKeyCDKXQWKNIORLMN-ZOBORPQBSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,9R,9aS)-3-[(2R)-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)-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)-5-oxooxolan-2-yl]-9-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one (CID 11780897) is (3S,9R,9aS)-3-[(2R)-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)-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)-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]1CCC(=O)O1.
What is the InChIKey of (3S,9R,9aS)-3-[(2R)-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 CDKXQWKNIORLMN-ZOBORPQBSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2)11-4-3-5-15(18)17-12(11)6-7-13(17)14-8-9-16(19)20-14/h10-14H,3-9H2,1-2H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (3S,9R,9aS)-3-[(2R)-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)-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 279.38 g/mol, XLogP of 2.51, 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)-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 11780897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).