1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate

C17H23NO4 — CID 124582434

IUPAC1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1C
InChIInChI=1S/C17H23NO4/c1-3-21-16(19)15-10-7-11-18(13(15)2)17(20)22-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyPQWNVEQDKPEKJZ-DZGCQCFKSA-N
MW305.37 g/mol
LogP2.99
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate (PubChem CID 124582434) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
PubChem CID124582434
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1C
InChIInChI=1S/C17H23NO4/c1-3-21-16(19)15-10-7-11-18(13(15)2)17(20)22-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyPQWNVEQDKPEKJZ-DZGCQCFKSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl (2S,3R)-2-methyl-3-(methylamino)piperidine-1-carboxylate
CID 68500864
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 10924612
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate (CID 124582434) is 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1C.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate?
The InChIKey is PQWNVEQDKPEKJZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-21-16(19)15-10-7-11-18(13(15)2)17(20)22-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.99, 4 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-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 124582434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).