[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate

C13H23NO2 — CID 163053575

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyGZYSVGWNLDGWPZ-WOPDTQHZSA-N
MW225.33 g/mol
LogP2.06
Rot. Bonds4

About [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate (PubChem CID 163053575) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate
PubChem CID163053575
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyGZYSVGWNLDGWPZ-WOPDTQHZSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate with MolForge

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Related Compounds

Chysin A
CID 12345304
ethyl (1R,7aR)-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11240842
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
CID 163191201
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 558075
Ethyl tetrahydro-1H-pyrrolizine-7A(5H)-acetate
CID 13463200
(+)-1-Hydroxymethyl-pyrrolizidine butanoic acid ester
CID 67189194
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 13088886
ethyl (8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 134924768
Platynecine 7,9-isovalerate diester
CID 148322
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl acetate
CID 318513
9-Acetyltrachelanthamidine
CID 13967757
Minalobine D
CID 91749896

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate (CID 163053575) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)OC[C@@H]1CCN2CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate?
The InChIKey is GZYSVGWNLDGWPZ-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-10(2)13(15)16-9-11-6-8-14-7-4-5-12(11)14/h10-12H,3-9H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate has a molecular weight of 225.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate is sourced from PubChem (CID 163053575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).