ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

C16H21NO2 — CID 11889765

IUPACethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](c2ccccc2)N2CCC[C@H]12
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/t13-,14+,15+/m0/s1
InChIKeyXJCLMIPLNVXPDG-RRFJBIMHSA-N
MW259.35 g/mol
LogP2.78
Rot. Bonds3

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

ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (PubChem CID 11889765) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
PubChem CID11889765
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](c2ccccc2)N2CCC[C@H]12
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/t13-,14+,15+/m0/s1
InChIKeyXJCLMIPLNVXPDG-RRFJBIMHSA-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

Analyze ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118768835
(1S,3S,8R)-N-[1-(methoxymethyl)cyclopentyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118762746
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl (2S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 97184210
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118769150
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
ethyl (2R)-1-(4-phenylcyclohexyl)piperidine-2-carboxylate
CID 784294
(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 136930406

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (CID 11889765) is ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is CCOC(=O)[C@H]1C[C@H](c2ccccc2)N2CCC[C@H]12.
What is the InChIKey of ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is XJCLMIPLNVXPDG-RRFJBIMHSA-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/t13-,14+,15+/m0/s1.
What are the key properties of ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
ethyl (1S,3R,8R)-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 (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 11889765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).