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

C53H88N2O13 — CID 160561235

IUPAC1-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
SMILESC=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC.C=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)O.COC(=O)[C@@H]1C[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5.C17H28O4.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;1-3-4-5-6-9-13(2)15(17(19)20)12-16(18)21-14-10-7-8-11-14;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;3,13-15H,1,4-12H2,2H3,(H,19,20);8-9H,6-7H2,1-5H3/t17-,18+,20-,21-;13-,15+;8-,9-/m010/s1
InChIKeyQZIKIHIDPMAUDN-DDDOSOSESA-N
MW961.29 g/mol
LogP10.02
Rot. Bonds22

About 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

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 (PubChem CID 160561235) has the molecular formula C53H88N2O13 and a molecular weight of 961.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID160561235
Molecular FormulaC53H88N2O13
Molecular Weight961.29 g/mol
Exact Mass960.63
IUPAC Name1-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
SMILESC=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC.C=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)O.COC(=O)[C@@H]1C[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO5.C17H28O4.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;1-3-4-5-6-9-13(2)15(17(19)20)12-16(18)21-14-10-7-8-11-14;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;3,13-15H,1,4-12H2,2H3,(H,19,20);8-9H,6-7H2,1-5H3/t17-,18+,20-,21-;13-,15+;8-,9-/m010/s1
InChIKeyQZIKIHIDPMAUDN-DDDOSOSESA-N
XLogP10.02
TPSA192.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.29
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)N1C[C@@H](C)C[C@H]1C(=O)OC.C=CCCCC[C@@H](C)[C@H](CC(=O)OC1CCCC1)C(=O)O.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 (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?
The InChIKey is QZIKIHIDPMAUDN-DDDOSOSESA-N. The full InChI is InChI=1S/C24H39NO5.C17H28O4.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;1-3-4-5-6-9-13(2)15(17(19)20)12-16(18)21-14-10-7-8-11-14;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;3,13-15H,1,4-12H2,2H3,(H,19,20);8-9H,6-7H2,1-5H3/t17-,18+,20-,21-;13-,15+;8-,9-/m010/s1.
What are the key properties of 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?
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 has a molecular weight of 961.29 g/mol, XLogP of 10.02, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160561235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).