(3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione

C13H19NO3 — CID 72696119

IUPAC(3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
SMILESC[C@@H]1C[C@]2(CCCCN3C(=O)CC[C@H]32)OC1=O
InChIInChI=1S/C13H19NO3/c1-9-8-13(17-12(9)16)6-2-3-7-14-10(13)4-5-11(14)15/h9-10H,2-8H2,1H3/t9-,10+,13+/m1/s1
InChIKeyBNTLJWHMOCJBCZ-NRUUGDAUSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds

About (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione

(3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione (PubChem CID 72696119) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
PubChem CID72696119
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
SMILESC[C@@H]1C[C@]2(CCCCN3C(=O)CC[C@H]32)OC1=O
InChIInChI=1S/C13H19NO3/c1-9-8-13(17-12(9)16)6-2-3-7-14-10(13)4-5-11(14)15/h9-10H,2-8H2,1H3/t9-,10+,13+/m1/s1
InChIKeyBNTLJWHMOCJBCZ-NRUUGDAUSA-N
XLogP1.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
The IUPAC name of (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione (CID 72696119) is (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione.
What is the SMILES notation for (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
The canonical SMILES for (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione is C[C@@H]1C[C@]2(CCCCN3C(=O)CC[C@H]32)OC1=O.
What is the InChIKey of (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
The InChIKey is BNTLJWHMOCJBCZ-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-8-13(17-12(9)16)6-2-3-7-14-10(13)4-5-11(14)15/h9-10H,2-8H2,1H3/t9-,10+,13+/m1/s1.
What are the key properties of (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
(3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione has a molecular weight of 237.30 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,9S,9aS)-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione is sourced from PubChem (CID 72696119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).