tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate

C23H33N3O4 — CID 108916653

IUPACtert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(/C=C/C(=O)N2CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O4/c1-17-5-7-18(8-6-17)9-10-21(28)26-13-11-19(12-14-26)15-24-20(27)16-25-22(29)30-23(2,3)4/h5-10,19H,11-16H2,1-4H3,(H,24,27)(H,25,29)/b10-9+
InChIKeyGPSRERRQVFAIPR-MDZDMXLPSA-N
MW415.53 g/mol
LogP2.89
Rot. Bonds6

About tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108916653) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
PubChem CID108916653
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(/C=C/C(=O)N2CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O4/c1-17-5-7-18(8-6-17)9-10-21(28)26-13-11-19(12-14-26)15-24-20(27)16-25-22(29)30-23(2,3)4/h5-10,19H,11-16H2,1-4H3,(H,24,27)(H,25,29)/b10-9+
InChIKeyGPSRERRQVFAIPR-MDZDMXLPSA-N
XLogP2.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
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-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916531
tert-butyl N-[2-[[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916637
2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932915
tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
CID 108916663
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916281
tert-butyl N-[2-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916401
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919519
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate (CID 108916653) is tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate is Cc1ccc(/C=C/C(=O)N2CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is GPSRERRQVFAIPR-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-17-5-7-18(8-6-17)9-10-21(28)26-13-11-19(12-14-26)15-24-20(27)16-25-22(29)30-23(2,3)4/h5-10,19H,11-16H2,1-4H3,(H,24,27)(H,25,29)/b10-9+.
What are the key properties of tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 415.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).