ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

C16H21NO2 — CID 5200439

IUPACethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)N2CCCC12
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)13-11-15(12-7-4-3-5-8-12)17-10-6-9-14(13)17/h3-5,7-8,13-15H,2,6,9-11H2,1H3
InChIKeyXJCLMIPLNVXPDG-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.78
Rot. Bonds3

About ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (PubChem CID 5200439) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
PubChem CID5200439
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)N2CCCC12
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)13-11-15(12-7-4-3-5-8-12)17-10-6-9-14(13)17/h3-5,7-8,13-15H,2,6,9-11H2,1H3
InChIKeyXJCLMIPLNVXPDG-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (CID 5200439) is ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is CCOC(=O)C1CC(c2ccccc2)N2CCCC12.
What is the InChIKey of ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is XJCLMIPLNVXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-16(18)13-11-15(12-7-4-3-5-8-12)17-10-6-9-14(13)17/h3-5,7-8,13-15H,2,6,9-11H2,1H3.
What are the key properties of ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 5200439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).