ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C19H25NO3 — CID 134971194

IUPACethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N1[C@H](C(C)(C)c1ccccc1)CC2
InChIInChI=1S/C19H25NO3/c1-4-23-17(22)19-12-10-15(20(19)16(21)11-13-19)18(2,3)14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3/t15-,19+/m0/s1
InChIKeyCLEALFVYQZTLOQ-HNAYVOBHSA-N
MW315.41 g/mol
LogP3.05
Rot. Bonds4

About ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 134971194) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID134971194
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N1[C@H](C(C)(C)c1ccccc1)CC2
InChIInChI=1S/C19H25NO3/c1-4-23-17(22)19-12-10-15(20(19)16(21)11-13-19)18(2,3)14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3/t15-,19+/m0/s1
InChIKeyCLEALFVYQZTLOQ-HNAYVOBHSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-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

Methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884790
Cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884833
methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10892903
diethyl (1R,3S,3aR,6aS)-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71518769
ethyl (1R,3S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 134947307
diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 134953949
(3S,6R,7aR)-6-Benzyl-3-tert-butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-6,7a-dicarboxylic Acid 7a-Methyl Ester
CID 11025186
methyl (1S,3R,3aS,6aR)-1-[[acetyl(methyl)amino]methyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246952
methyl (1S,3R,3aS,6aR)-1-[[acetyl(ethyl)amino]methyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44247072
methyl 1-{[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-L-prolinate
CID 45184667
methyl 1-{[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-L-prolinate
CID 118754797
methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
CID 126462976

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 134971194) is ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is CCOC(=O)[C@@]12CCC(=O)N1[C@H](C(C)(C)c1ccccc1)CC2.
What is the InChIKey of ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is CLEALFVYQZTLOQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-23-17(22)19-12-10-15(20(19)16(21)11-13-19)18(2,3)14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3/t15-,19+/m0/s1.
What are the key properties of ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,8R)-5-oxo-3-(2-phenylpropan-2-yl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 134971194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).