1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate

C17H23NO5 — CID 135030544

IUPAC1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@]1(OC)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C17H23NO5/c1-13-11-17(22-3,15(19)21-2)9-10-18(13)16(20)23-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,17+/m0/s1
InChIKeyTXVMZJVAEVZUFO-SUMWQHHRSA-N
MW321.37 g/mol
LogP2.37
Rot. Bonds4

About 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate (PubChem CID 135030544) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate
PubChem CID135030544
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@]1(OC)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C17H23NO5/c1-13-11-17(22-3,15(19)21-2)9-10-18(13)16(20)23-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,17+/m0/s1
InChIKeyTXVMZJVAEVZUFO-SUMWQHHRSA-N
XLogP2.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Carbobenzoxy-4-piperidinecarboxylic Acid
CID 736489
Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate
CID 44534575
2-Benzyl 6-methyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 393313
N-Cbz-3-piperidineacetic acid
CID 4247237
Benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 10449485
Methyl N-Cbz-piperidine-2-carboxylate
CID 11011289
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
Benzyl ethyl piperidine-1,3-dicarboxylate
CID 17999271
2-((1-((Benzyloxy)carbonyl)piperidin-4-YL)oxy)acetic acid
CID 18919494
Benzyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 46941997

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate (CID 135030544) is 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate is COC(=O)[C@@]1(OC)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1.
What is the InChIKey of 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate?
The InChIKey is TXVMZJVAEVZUFO-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23NO5/c1-13-11-17(22-3,15(19)21-2)9-10-18(13)16(20)23-12-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl (2S,4R)-4-methoxy-2-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 135030544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).