tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate

C21H30N2O4 — CID 176516177

IUPACtert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate
SMILESC=Cc1cc(CC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1OC
InChIInChI=1S/C21H30N2O4/c1-6-16-13-15(7-8-18(16)26-5)14-19(24)23-11-9-17(10-12-23)22-20(25)27-21(2,3)4/h6-8,13,17H,1,9-12,14H2,2-5H3,(H,22,25)
InChIKeyQFMHYKQTLBYJFL-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate (PubChem CID 176516177) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate
PubChem CID176516177
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate
SMILESC=Cc1cc(CC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1OC
InChIInChI=1S/C21H30N2O4/c1-6-16-13-15(7-8-18(16)26-5)14-19(24)23-11-9-17(10-12-23)22-20(25)27-21(2,3)4/h6-8,13,17H,1,9-12,14H2,2-5H3,(H,22,25)
InChIKeyQFMHYKQTLBYJFL-UHFFFAOYSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114
tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751
N-cyclopentyl-2-(3-ethenyl-4-methoxyphenyl)acetamide
CID 176516153
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
CID 55736625
phenyl N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]carbamate
CID 108567349
tert-butyl N-[1-[2-(4-ethenylphenyl)acetyl]azetidin-3-yl]carbamate
CID 172648323
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108548772
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
CID 55736349
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558608
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3-methylbenzamide
CID 108555406
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551562
2-(3-ethenyl-4-methoxyphenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 176516168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate (CID 176516177) is tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate is C=Cc1cc(CC(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)ccc1OC.
What is the InChIKey of tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate?
The InChIKey is QFMHYKQTLBYJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-6-16-13-15(7-8-18(16)26-5)14-19(24)23-11-9-17(10-12-23)22-20(25)27-21(2,3)4/h6-8,13,17H,1,9-12,14H2,2-5H3,(H,22,25).
What are the key properties of tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate has a molecular weight of 374.48 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 176516177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).