1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate

C19H27NO4 — CID 97103556

IUPAC1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27NO4/c1-4-23-17(21)19(15(2)3)11-8-12-20(14-19)18(22)24-13-16-9-6-5-7-10-16/h5-7,9-10,15H,4,8,11-14H2,1-3H3/t19-/m0/s1
InChIKeyXEBWIULVRFZVDT-IBGZPJMESA-N
MW333.43 g/mol
LogP3.62
Rot. Bonds5

About 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate (PubChem CID 97103556) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
PubChem CID97103556
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H27NO4/c1-4-23-17(21)19(15(2)3)11-8-12-20(14-19)18(22)24-13-16-9-6-5-7-10-16/h5-7,9-10,15H,4,8,11-14H2,1-3H3/t19-/m0/s1
InChIKeyXEBWIULVRFZVDT-IBGZPJMESA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
1-O-amino 3-O-benzyl 3-(1-hydroxypropan-2-yl)piperidine-1,3-dicarboxylate
CID 174753126
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
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
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate (CID 97103556) is 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate is CCOC(=O)[C@@]1(C(C)C)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate?
The InChIKey is XEBWIULVRFZVDT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-23-17(21)19(15(2)3)11-8-12-20(14-19)18(22)24-13-16-9-6-5-7-10-16/h5-7,9-10,15H,4,8,11-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.62, 5 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 (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 97103556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).