1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate

C21H31NO5 — CID 138743570

IUPAC1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H31NO5/c1-7-26-19(23)18-14(2)22(20(24)27-21(3,4)5)13-12-17(18)15-8-10-16(25-6)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3/t14-,17+,18+/m1/s1
InChIKeyNASRFAJPMIIWFQ-JLSDUUJJSA-N
MW377.48 g/mol
LogP3.99
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate (PubChem CID 138743570) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
PubChem CID138743570
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H31NO5/c1-7-26-19(23)18-14(2)22(20(24)27-21(3,4)5)13-12-17(18)15-8-10-16(25-6)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3/t14-,17+,18+/m1/s1
InChIKeyNASRFAJPMIIWFQ-JLSDUUJJSA-N
XLogP3.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate with MolForge

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Related Compounds

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tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
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ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088882
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
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tert-butyl (2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-3-[(3-oxo-1,2-dihydroinden-5-yl)oxymethyl]piperidine-1-carboxylate
CID 130264319
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tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
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1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl 5-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677407
8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate (CID 138743570) is 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate?
The InChIKey is NASRFAJPMIIWFQ-JLSDUUJJSA-N. The full InChI is InChI=1S/C21H31NO5/c1-7-26-19(23)18-14(2)22(20(24)27-21(3,4)5)13-12-17(18)15-8-10-16(25-6)11-9-15/h8-11,14,17-18H,7,12-13H2,1-6H3/t14-,17+,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 138743570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).