1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

C27H39NO6 — CID 10367600

IUPAC1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H39NO6/c1-5-32-26(30)23-14-21(16-28(23)27(31)33-17-20-9-7-6-8-10-20)15-25(29)34-24-13-19(4)11-12-22(24)18(2)3/h6-10,18-19,21-24H,5,11-17H2,1-4H3/t19-,21?,22+,23-,24-/m0/s1
InChIKeyUIYNMWPHLLXWFY-MGEQVUNNSA-N
MW473.61 g/mol
LogP4.97
Rot. Bonds8

About 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 10367600) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
PubChem CID10367600
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC Name1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H39NO6/c1-5-32-26(30)23-14-21(16-28(23)27(31)33-17-20-9-7-6-8-10-20)15-25(29)34-24-13-19(4)11-12-22(24)18(2)3/h6-10,18-19,21-24H,5,11-17H2,1-4H3/t19-,21?,22+,23-,24-/m0/s1
InChIKeyUIYNMWPHLLXWFY-MGEQVUNNSA-N
XLogP4.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
CID 139845096
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate (CID 10367600) is 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is UIYNMWPHLLXWFY-MGEQVUNNSA-N. The full InChI is InChI=1S/C27H39NO6/c1-5-32-26(30)23-14-21(16-28(23)27(31)33-17-20-9-7-6-8-10-20)15-25(29)34-24-13-19(4)11-12-22(24)18(2)3/h6-10,18-19,21-24H,5,11-17H2,1-4H3/t19-,21?,22+,23-,24-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 473.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10367600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).