1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate

C15H19NO4 — CID 97294876

IUPAC1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-15(13(17)19-2)8-9-16(11-15)14(18)20-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/t15-/m0/s1
InChIKeyXZERBDMTFISXSV-HNNXBMFYSA-N
MW277.32 g/mol
LogP2.21
Rot. Bonds3

About 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate (PubChem CID 97294876) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
PubChem CID97294876
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-15(13(17)19-2)8-9-16(11-15)14(18)20-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/t15-/m0/s1
InChIKeyXZERBDMTFISXSV-HNNXBMFYSA-N
XLogP2.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate (CID 97294876) is 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate is COC(=O)[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate?
The InChIKey is XZERBDMTFISXSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(13(17)19-2)8-9-16(11-15)14(18)20-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 97294876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).