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

C10H17NO2 — CID 67340957

IUPAC[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCC2CCCN21
InChIInChI=1S/C10H17NO2/c1-8(12)13-7-10-5-4-9-3-2-6-11(9)10/h9-10H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyOXQUMLUAKALXGS-AXDSSHIGSA-N
MW183.25 g/mol
LogP1.18
Rot. Bonds2

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

[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (PubChem CID 67340957) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
PubChem CID67340957
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCC2CCCN21
InChIInChI=1S/C10H17NO2/c1-8(12)13-7-10-5-4-9-3-2-6-11(9)10/h9-10H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyOXQUMLUAKALXGS-AXDSSHIGSA-N
XLogP1.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The IUPAC name of [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (CID 67340957) is [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.
What is the SMILES notation for [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The canonical SMILES for [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is CC(=O)OC[C@@H]1CCC2CCCN21.
What is the InChIKey of [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The InChIKey is OXQUMLUAKALXGS-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(12)13-7-10-5-4-9-3-2-6-11(9)10/h9-10H,2-7H2,1H3/t9?,10-/m0/s1.
What are the key properties of [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate has a molecular weight of 183.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is sourced from PubChem (CID 67340957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).