tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate

C20H30N2O5 — CID 56771208

IUPACtert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(24)21-15-8-10-22(11-9-15)13-16(23)14-6-7-17(25-4)18(12-14)26-5/h6-7,12,15H,8-11,13H2,1-5H3,(H,21,24)
InChIKeyDNIPFLJUQQDATD-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 56771208) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID56771208
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nametert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C20H30N2O5/c1-20(2,3)27-19(24)21-15-8-10-22(11-9-15)13-16(23)14-6-7-17(25-4)18(12-14)26-5/h6-7,12,15H,8-11,13H2,1-5H3,(H,21,24)
InChIKeyDNIPFLJUQQDATD-UHFFFAOYSA-N
XLogP2.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771200
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
CID 55736625
tert-butyl N-[1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 174883539
tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 158787705
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
tert-butyl N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 58006150
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate (CID 56771208) is tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate is COc1ccc(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is DNIPFLJUQQDATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-20(2,3)27-19(24)21-15-8-10-22(11-9-15)13-16(23)14-6-7-17(25-4)18(12-14)26-5/h6-7,12,15H,8-11,13H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56771208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).