tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate

C23H34N2O4 — CID 72686727

IUPACtert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCOc1ccccc1C(C)=CC(=O)N1CCC(CN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N2O4/c1-17(19-9-7-8-10-20(19)28-6)15-21(26)25-13-11-18(12-14-25)16-24(5)22(27)29-23(2,3)4/h7-10,15,18H,11-14,16H2,1-6H3
InChIKeySWWRCDQWIRABMV-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 72686727) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate
PubChem CID72686727
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate
SMILESCOc1ccccc1C(C)=CC(=O)N1CCC(CN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H34N2O4/c1-17(19-9-7-8-10-20(19)28-6)15-21(26)25-13-11-18(12-14-25)16-24(5)22(27)29-23(2,3)4/h7-10,15,18H,11-14,16H2,1-6H3
InChIKeySWWRCDQWIRABMV-UHFFFAOYSA-N
XLogP4.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
CID 72686712
1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
CID 126784976
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
tert-butyl N-[[4-[4-(4-methoxyphenyl)piperidine-1-carbonyl]cyclohexyl]methyl]-N-methylcarbamate
CID 142446347
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
1-[4-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl-methylamino]piperidin-1-yl]ethanone
CID 25454138
tert-butyl N-methyl-N-[(1-pyrimidin-4-ylpiperidin-4-yl)methyl]carbamate
CID 66805336
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
tert-butyl 4-[2-(2-methoxyphenyl)ethyl-methylcarbamoyl]piperidine-1-carboxylate
CID 110626925
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate (CID 72686727) is tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate is COc1ccccc1C(C)=CC(=O)N1CCC(CN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is SWWRCDQWIRABMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-17(19-9-7-8-10-20(19)28-6)15-21(26)25-13-11-18(12-14-25)16-24(5)22(27)29-23(2,3)4/h7-10,15,18H,11-14,16H2,1-6H3.
What are the key properties of tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 402.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(2-methoxyphenyl)but-2-enoyl]piperidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 72686727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).