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

C9H15NO2 — CID 45089001

IUPAC(1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCO[C@H]1[C@@H](C)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H15NO2/c1-6-8(12-2)7-4-3-5-10(7)9(6)11/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyYVPWFNOJYZYFOG-CSMHCCOUSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds1

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

(1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 45089001) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID45089001
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCO[C@H]1[C@@H](C)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H15NO2/c1-6-8(12-2)7-4-3-5-10(7)9(6)11/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyYVPWFNOJYZYFOG-CSMHCCOUSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134855933
(8S)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134855970
(1S,2R)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 135036655
3H-Pyrrolizin-3-one,hexahydro-1-methoxy-,(1S-trans)-(9CI)
CID 10986479
(1R,7AS)-1-methoxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 11137384
1-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20621358
4-(Dimethylamino)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methylheptan-1-one
CID 132172370
1-ethyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 153994921
8-(methoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 162736627
(3S,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methylheptan-1-one
CID 169668917
8-(propan-2-yloxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 170211712
(4S,5S)-5-[(2S)-butan-2-yl]-4-methoxy-1-methylpyrrolidin-2-one
CID 10081116

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 45089001) is (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CO[C@H]1[C@@H](C)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is YVPWFNOJYZYFOG-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-8(12-2)7-4-3-5-10(7)9(6)11/h6-8H,3-5H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8S)-1-methoxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 45089001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).