1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate

C17H23NO4 — CID 169193163

IUPAC1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(C(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-12(2)14-9-10-18(15(14)16(19)21-3)17(20)22-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyRKEZHELAZJEEID-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.84
Rot. Bonds4

About 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate (PubChem CID 169193163) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
PubChem CID169193163
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(C(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-12(2)14-9-10-18(15(14)16(19)21-3)17(20)22-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyRKEZHELAZJEEID-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate (CID 169193163) is 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate is COC(=O)C1C(C(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate?
The InChIKey is RKEZHELAZJEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)14-9-10-18(15(14)16(19)21-3)17(20)22-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169193163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).