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

C17H23NO4 — CID 97103844

IUPAC1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
SMILESCC[C@]1(C(=O)OC)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-3-17(15(19)21-2)10-7-11-18(13-17)16(20)22-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3/t17-/m0/s1
InChIKeyNBKJSKPKIOFXOD-KRWDZBQOSA-N
MW305.37 g/mol
LogP2.99
Rot. Bonds4

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

1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate (PubChem CID 97103844) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
PubChem CID97103844
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
SMILESCC[C@]1(C(=O)OC)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO4/c1-3-17(15(19)21-2)10-7-11-18(13-17)16(20)22-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3/t17-/m0/s1
InChIKeyNBKJSKPKIOFXOD-KRWDZBQOSA-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

1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
CID 139746659
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate (CID 97103844) is 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate is CC[C@]1(C(=O)OC)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate?
The InChIKey is NBKJSKPKIOFXOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-17(15(19)21-2)10-7-11-18(13-17)16(20)22-12-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-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-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 97103844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).