1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate

C19H33NO4 — CID 123542737

IUPAC1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(C)(C)C2CCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-17(2,3)24-16(22)20-12-19(6,11-14(20)15(21)23-7)18(4,5)13-9-8-10-13/h13-14H,8-12H2,1-7H3
InChIKeyQRMUEKUXWISILE-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.00
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 123542737) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID123542737
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)(C(C)(C)C2CCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4/c1-17(2,3)24-16(22)20-12-19(6,11-14(20)15(21)23-7)18(4,5)13-9-8-10-13/h13-14H,8-12H2,1-7H3
InChIKeyQRMUEKUXWISILE-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

(2S,4S)-Boc-4-cyclohexyl-pyrrolidine-2-carboxylic acid
CID 2756008
6-((Tert-butoxy)carbonyl)-6-azaspiro(3.4)octane-7-carboxylic acid
CID 136576033
rac-(2R,4R)-1-[(tert-butoxy)carbonyl]-4-(cyclobutylmethyl)pyrrolidine-2-carboxylic acid
CID 138991349
(2S)-4-{bicyclo[1.1.1]pentan-1-yl}-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 145913440
(2s,5r)-N-boc-5-t-butylproline methyl ester
CID 10935013
ditert-butyl (2S,4S)-4-tert-butylpyrrolidine-1,2-dicarboxylate
CID 162479203
4-(3,3-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69469846
4-Butyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69473620
4-(4,4-Difluoro-pentyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69474247
ditert-butyl (2S)-4-tert-butylpyrrolidine-1,2-dicarboxylate
CID 91213445
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-methylpropyl)-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidine-1,2-dicarboxylate
CID 162415561
1-O-tert-butyl 2-O-[2-(1-methylcyclohexyl)ethyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 178325638

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate (CID 123542737) is 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(C)(C(C)(C)C2CCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is QRMUEKUXWISILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO4/c1-17(2,3)24-16(22)20-12-19(6,11-14(20)15(21)23-7)18(4,5)13-9-8-10-13/h13-14H,8-12H2,1-7H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 339.48 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(2-cyclobutylpropan-2-yl)-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123542737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).