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

C17H21NO3 — CID 10957133

IUPACethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N1[C@H](Cc1ccccc1)CC2
InChIInChI=1S/C17H21NO3/c1-2-21-16(20)17-10-8-14(18(17)15(19)9-11-17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyYYILHTLAILRCIN-WMLDXEAASA-N
MW287.36 g/mol
LogP2.32
Rot. Bonds4

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

ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 10957133) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID10957133
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC(=O)N1[C@H](Cc1ccccc1)CC2
InChIInChI=1S/C17H21NO3/c1-2-21-16(20)17-10-8-14(18(17)15(19)9-11-17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyYYILHTLAILRCIN-WMLDXEAASA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884832
Methyl (2S*,3S*,7aS*)-2-ethenesulfonyl-5-oxo-3-phenyltetrahydropyrrolizine-7a-carboxylate
CID 44573185
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
2,2,2-Trifluoroethyl 2-((5R*,7aR*)-3,3-dimethyl-7a-(3-phenylpropyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-5-yl)acetate
CID 91932541
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
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
CID 11484403
ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
CID 134383301

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 10957133) is ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is CCOC(=O)[C@@]12CCC(=O)N1[C@H](Cc1ccccc1)CC2.
What is the InChIKey of ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is YYILHTLAILRCIN-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-21-16(20)17-10-8-14(18(17)15(19)9-11-17)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-,17+/m0/s1.
What are the key properties of ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,8R)-3-benzyl-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 10957133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).