tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate

C19H27NO4 — CID 177300820

IUPACtert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1
InChIInChI=1S/C19H27NO4/c1-13-12-16(10-11-20(13)18(22)24-19(2,3)4)14-6-8-15(9-7-14)17(21)23-5/h6-9,13,16H,10-12H2,1-5H3
InChIKeyRDHPNGIVXTWOKO-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate

tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate (PubChem CID 177300820) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
PubChem CID177300820
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1
InChIInChI=1S/C19H27NO4/c1-13-12-16(10-11-20(13)18(22)24-19(2,3)4)14-6-8-15(9-7-14)17(21)23-5/h6-9,13,16H,10-12H2,1-5H3
InChIKeyRDHPNGIVXTWOKO-UHFFFAOYSA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (6S)-6-(4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163661065
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
CID 162412373
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate (CID 177300820) is tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate is COC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1.
What is the InChIKey of tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is RDHPNGIVXTWOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13-12-16(10-11-20(13)18(22)24-19(2,3)4)14-6-8-15(9-7-14)17(21)23-5/h6-9,13,16H,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate?
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 177300820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).