[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

C17H20N2O4 — CID 45379933

IUPAC[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=Cc1cccc2c1CN(C(=O)O[C@H]1CN[C@H](C(=O)OC)C1)C2
InChIInChI=1S/C17H20N2O4/c1-3-11-5-4-6-12-9-19(10-14(11)12)17(21)23-13-7-15(18-8-13)16(20)22-2/h3-6,13,15,18H,1,7-10H2,2H3/t13-,15+/m1/s1
InChIKeySWZSRHQXMVTYAK-HIFRSBDPSA-N
MW316.36 g/mol
LogP1.69
Rot. Bonds3

About [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 45379933) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID45379933
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=Cc1cccc2c1CN(C(=O)O[C@H]1CN[C@H](C(=O)OC)C1)C2
InChIInChI=1S/C17H20N2O4/c1-3-11-5-4-6-12-9-19(10-14(11)12)17(21)23-13-7-15(18-8-13)16(20)22-2/h3-6,13,15,18H,1,7-10H2,2H3/t13-,15+/m1/s1
InChIKeySWZSRHQXMVTYAK-HIFRSBDPSA-N
XLogP1.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (5R,7S,10S)-10-(1,1-dimethylethyl)-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-15,15-dimethyl-3,9,12-trioxo-3H,5H-2,23:5,8-dimethano-1H-4,13,2,8,11-benzodioxatriazacycloheneicosine-7-carboxylate
CID 45380057
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-cyano-7-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 162413101
Methyl N-{[(2,2-dimethylhex-5-en-1-yl)oxy]carbonyl}-3-methyl-L-valyl-(4R)-4-{[(4-vinyl-1,3-dihydro-2H-isoindol-2-yl)carbonyl]oxy}-L-prolinate
CID 45379615
methyl (1R,12E,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
CID 45379819
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate
CID 57407921
(2S,4R)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-prop-2-enyl-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 57407922
(1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylic acid
CID 134945595
methyl (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9,13-tetraene-24-carboxylate
CID 135061510
(2R,4R)-N-[(2,5-dimethylphenyl)methyl]-4-methoxy-N-methylpyrrolidine-2-carboxamide
CID 138000004
[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 44221136
[(3R,5S)-1-[(2S)-2-(2,2-difluorohept-6-enylamino)-3-methylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 44221940
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 57689197

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (CID 45379933) is [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is C=Cc1cccc2c1CN(C(=O)O[C@H]1CN[C@H](C(=O)OC)C1)C2.
What is the InChIKey of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is SWZSRHQXMVTYAK-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-11-5-4-6-12-9-19(10-14(11)12)17(21)23-13-7-15(18-8-13)16(20)22-2/h3-6,13,15,18H,1,7-10H2,2H3/t13-,15+/m1/s1.
What are the key properties of [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 45379933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).