2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate

C12H21NO2 — CID 68620042

IUPAC2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate
SMILESCCCC(=O)OCC1CCC2CCCN21
InChIInChI=1S/C12H21NO2/c1-2-4-12(14)15-9-11-7-6-10-5-3-8-13(10)11/h10-11H,2-9H2,1H3
InChIKeyKVWUAWSUCNXVPL-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.96
Rot. Bonds4

About 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate

2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate (PubChem CID 68620042) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate.

Molecular Properties

Compound Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate
PubChem CID68620042
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate
SMILESCCCC(=O)OCC1CCC2CCCN21
InChIInChI=1S/C12H21NO2/c1-2-4-12(14)15-9-11-7-6-10-5-3-8-13(10)11/h10-11H,2-9H2,1H3
InChIKeyKVWUAWSUCNXVPL-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate?
The IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate (CID 68620042) is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate.
What is the SMILES notation for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate?
The canonical SMILES for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate is CCCC(=O)OCC1CCC2CCCN21.
What is the InChIKey of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate?
The InChIKey is KVWUAWSUCNXVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-4-12(14)15-9-11-7-6-10-5-3-8-13(10)11/h10-11H,2-9H2,1H3.
What are the key properties of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate?
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate has a molecular weight of 211.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl butanoate is sourced from PubChem (CID 68620042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).