1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate

C36H60N2O9 — CID 123339279

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
SMILESC=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC.COC(=O)[C@H]1C[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5.C12H21NO4/c1-5-6-7-8-11-18(3)20(15-22(26)30-19-12-9-10-13-19)23(27)25-16-17(2)14-21(25)24(28)29-4;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h5,17-21H,1,6-16H2,2-4H3;8-9H,6-7H2,1-5H3/t17-,18+,20-,21-;8-,9+/m00/s1
InChIKeyKRPVPTGZNLEKSU-AXWMYHKLSA-N
MW664.88 g/mol
LogP6.08
Rot. Bonds12

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate (PubChem CID 123339279) has the molecular formula C36H60N2O9 and a molecular weight of 664.88 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
PubChem CID123339279
Molecular FormulaC36H60N2O9
Molecular Weight664.88 g/mol
Exact Mass664.43
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
SMILESC=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC.COC(=O)[C@H]1C[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5.C12H21NO4/c1-5-6-7-8-11-18(3)20(15-22(26)30-19-12-9-10-13-19)23(27)25-16-17(2)14-21(25)24(28)29-4;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h5,17-21H,1,6-16H2,2-4H3;8-9H,6-7H2,1-5H3/t17-,18+,20-,21-;8-,9+/m00/s1
InChIKeyKRPVPTGZNLEKSU-AXWMYHKLSA-N
XLogP6.08
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
CID 58212525
methyl (2S,4S)-4-hydroxy-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212623
tert-butyl (3R)-3-[(1R,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]dec-9-enoate
CID 58212641
methyl (2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 153225984
methyl (2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 157156547
methyl (2S,4R)-1-[(3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 157156548
(2S,4R)-1-[(2S,3R)-3-ethyl-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 157210913
(2S,4R)-1-[(3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 157397604
(2S,4R)-1-[(2S,3R)-3,5-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 157428185
(2S,4R)-1-[(2S,3R)-3,7-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 157738927
(2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylic acid;(3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoic acid;methyl (2S,4R)-4-hydroxy-1-[(2S,3R)-3-(methoxymethyl)-5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 158240393
1-O-tert-butyl 2-O-methyl (2S,4S)-4-methylpyrrolidine-1,2-dicarboxylate;(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoic acid;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate
CID 160561235

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate (CID 123339279) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate is C=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC.COC(=O)[C@H]1C[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
The InChIKey is KRPVPTGZNLEKSU-AXWMYHKLSA-N. The full InChI is InChI=1S/C24H39NO5.C12H21NO4/c1-5-6-7-8-11-18(3)20(15-22(26)30-19-12-9-10-13-19)23(27)25-16-17(2)14-21(25)24(28)29-4;1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h5,17-21H,1,6-16H2,2-4H3;8-9H,6-7H2,1-5H3/t17-,18+,20-,21-;8-,9+/m00/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate has a molecular weight of 664.88 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-methylpyrrolidine-1,2-dicarboxylate;methyl (2S,4S)-1-[(2S,3R)-2-(2-cyclopentyloxy-2-oxoethyl)-3-methylnon-8-enoyl]-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123339279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).