tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate

C20H29NO4 — CID 59730454

IUPACtert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1cccc([C@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C20H29NO4/c1-14-13-21(18(23)25-19(2,3)4)11-10-20(14,5)16-9-7-8-15(12-16)17(22)24-6/h7-9,12,14H,10-11,13H2,1-6H3/t14-,20+/m0/s1
InChIKeyMLNDKEYFJGLLKT-VBKZILBWSA-N
MW347.46 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate

tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate (PubChem CID 59730454) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
PubChem CID59730454
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1cccc([C@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1
InChIInChI=1S/C20H29NO4/c1-14-13-21(18(23)25-19(2,3)4)11-10-20(14,5)16-9-7-8-15(12-16)17(22)24-6/h7-9,12,14H,10-11,13H2,1-6H3/t14-,20+/m0/s1
InChIKeyMLNDKEYFJGLLKT-VBKZILBWSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730457
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405
3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid;tert-butyl (2S)-2-benzyl-3-[(3R,4R)-4-(3-carbamoylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate;methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 157491228
methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 70794409
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 18648611
tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 91200742
tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate
CID 71559736
1-O-tert-butyl 3-O-methyl 4-hydroxy-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate
CID 70323058

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate (CID 59730454) is tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate is COC(=O)c1cccc([C@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1.
What is the InChIKey of tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
The InChIKey is MLNDKEYFJGLLKT-VBKZILBWSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14-13-21(18(23)25-19(2,3)4)11-10-20(14,5)16-9-7-8-15(12-16)17(22)24-6/h7-9,12,14H,10-11,13H2,1-6H3/t14-,20+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 59730454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).