1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate

C20H35NO6 — CID 58289504

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C(CC[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H35NO6/c1-12(2)14(17(22)25-7)9-10-15-13(3)11-16(18(23)26-8)21(15)19(24)27-20(4,5)6/h12-16H,9-11H2,1-8H3/t13-,14?,15-,16+/m1/s1
InChIKeyCNXUPVJHONAIIU-WZYMTQMTSA-N
MW385.50 g/mol
LogP3.40
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 58289504) has the molecular formula C20H35NO6 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID58289504
Molecular FormulaC20H35NO6
Molecular Weight385.50 g/mol
Exact Mass385.25
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C(CC[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H35NO6/c1-12(2)14(17(22)25-7)9-10-15-13(3)11-16(18(23)26-8)21(15)19(24)27-20(4,5)6/h12-16H,9-11H2,1-8H3/t13-,14?,15-,16+/m1/s1
InChIKeyCNXUPVJHONAIIU-WZYMTQMTSA-N
XLogP3.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate (CID 58289504) is 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate is COC(=O)C(CC[C@@H]1[C@H](C)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CNXUPVJHONAIIU-WZYMTQMTSA-N. The full InChI is InChI=1S/C20H35NO6/c1-12(2)14(17(22)25-7)9-10-15-13(3)11-16(18(23)26-8)21(15)19(24)27-20(4,5)6/h12-16H,9-11H2,1-8H3/t13-,14?,15-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 385.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58289504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).