(1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C8H13NO — CID 10997108

IUPAC(1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C8H13NO/c1-6-5-8(10)9-4-2-3-7(6)9/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyXTFBZBQZGKHCEZ-BQBZGAKWSA-N
MW139.20 g/mol
LogP1.02
Rot. Bonds

About (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 10997108) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID10997108
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC[C@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C8H13NO/c1-6-5-8(10)9-4-2-3-7(6)9/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyXTFBZBQZGKHCEZ-BQBZGAKWSA-N
XLogP1.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 10997108) is (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C[C@H]1CC(=O)N2CCC[C@@H]12.
What is the InChIKey of (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is XTFBZBQZGKHCEZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-5-8(10)9-4-2-3-7(6)9/h6-7H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-1-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 10997108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).