2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C25H42N2O7 — CID 90869138

IUPAC2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2C[C@@H](CN3C[C@H](O)C[C@H]3C(=O)OCC)CC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O7/c1-6-32-22(29)20-12-19(28)15-26(20)13-16-8-9-17-14-27(24(31)34-25(3,4)5)21(11-18(17)10-16)23(30)33-7-2/h16-21,28H,6-15H2,1-5H3/t16-,17-,18?,19+,20-,21?/m0/s1
InChIKeyFYTRJRBUMVRTIH-PIZCATRGSA-N
MW482.62 g/mol
LogP2.59
Rot. Bonds6

About 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 90869138) has the molecular formula C25H42N2O7 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID90869138
Molecular FormulaC25H42N2O7
Molecular Weight482.62 g/mol
Exact Mass482.30
IUPAC Name2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2C[C@@H](CN3C[C@H](O)C[C@H]3C(=O)OCC)CC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O7/c1-6-32-22(29)20-12-19(28)15-26(20)13-16-8-9-17-14-27(24(31)34-25(3,4)5)21(11-18(17)10-16)23(30)33-7-2/h16-21,28H,6-15H2,1-5H3/t16-,17-,18?,19+,20-,21?/m0/s1
InChIKeyFYTRJRBUMVRTIH-PIZCATRGSA-N
XLogP2.59
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22294119
3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 11779497
3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22570629
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
3-O-ethyl 2-O-methyl (3S,4aR,8aS)-6-(2-cyanoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10567851
3-O-ethyl 2-O-methyl (3R,4aS,6S,8aS)-6-(diethoxyphosphorylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10342013
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O-(2-methylpropanoyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 123668646

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 90869138) is 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC2C[C@@H](CN3C[C@H](O)C[C@H]3C(=O)OCC)CC[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is FYTRJRBUMVRTIH-PIZCATRGSA-N. The full InChI is InChI=1S/C25H42N2O7/c1-6-32-22(29)20-12-19(28)15-26(20)13-16-8-9-17-14-27(24(31)34-25(3,4)5)21(11-18(17)10-16)23(30)33-7-2/h16-21,28H,6-15H2,1-5H3/t16-,17-,18?,19+,20-,21?/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 482.62 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 90869138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).