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

C17H21NO4 — CID 13496573

IUPACdimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H](c2ccccc2)N2CCC[C@H]12
InChIInChI=1S/C17H21NO4/c1-21-16(19)13-12-9-6-10-18(12)15(14(13)17(20)22-2)11-7-4-3-5-8-11/h3-5,7-8,12-15H,6,9-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyLITPSPQLJQEJAJ-LXTVHRRPSA-N
MW303.36 g/mol
LogP1.78
Rot. Bonds3

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

dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate (PubChem CID 13496573) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate
PubChem CID13496573
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H](c2ccccc2)N2CCC[C@H]12
InChIInChI=1S/C17H21NO4/c1-21-16(19)13-12-9-6-10-18(12)15(14(13)17(20)22-2)11-7-4-3-5-8-11/h3-5,7-8,12-15H,6,9-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyLITPSPQLJQEJAJ-LXTVHRRPSA-N
XLogP1.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3R)-7-Methyl-3-phenyl-7-aza-bicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 44317717
(2S,3S)-7-Methyl-3-phenyl-7-aza-bicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 44317663
(2R,3R)-7-Methyl-3-phenyl-7-aza-bicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 44317682
(1S,5R)-7-[(1R)-1-Phenylethyl]-3-oxa-7-azabicyclo[3.3.0]octane-2-one
CID 66705207
Methyl 7-methyl-3-phenyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 49824124
Methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate
CID 15212609
Dimethyl (3r,4r,5s)-(+)-1-methoxycarbonylmethyl-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314816
2-Azaspiro[4.4]nonane-4-carboxylic acid, 2-(phenylmethyl)-, ethyl ester
CID 138757006
Methyl 2-(2-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 86787085
{(1S,5R,6S)-6-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3,3,0]octan-1-yl}carboxylic acid tert-butyl ester
CID 67491010
{(1S,5R,6R)-6-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3,3,0]octan-1-yl}carboxylic acid tert-butyl ester
CID 67491013
(1R,5R)-7-Fluoro-4-oxo-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.3.0]octan-1-ylcarboxylic acid tert-butyl ester
CID 67491056

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate (CID 13496573) is dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@H](c2ccccc2)N2CCC[C@H]12.
What is the InChIKey of dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is LITPSPQLJQEJAJ-LXTVHRRPSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16(19)13-12-9-6-10-18(12)15(14(13)17(20)22-2)11-7-4-3-5-8-11/h3-5,7-8,12-15H,6,9-10H2,1-2H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate?
dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 13496573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).