tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate

C19H33N3O4 — CID 108916112

IUPACtert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
SMILESC/C(=C\C(=O)N1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-14(18(2,3)4)12-15(23)21-8-10-22(11-9-21)16(24)13-20-17(25)26-19(5,6)7/h12H,8-11,13H2,1-7H3,(H,20,25)/b14-12+
InChIKeySVFIRFSBCCZCHJ-WYMLVPIESA-N
MW367.49 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 108916112) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
PubChem CID108916112
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Nametert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
SMILESC/C(=C\C(=O)N1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C19H33N3O4/c1-14(18(2,3)4)12-15(23)21-8-10-22(11-9-21)16(24)13-20-17(25)26-19(5,6)7/h12H,8-11,13H2,1-7H3,(H,20,25)/b14-12+
InChIKeySVFIRFSBCCZCHJ-WYMLVPIESA-N
XLogP2.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916191
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938
tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916194
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916698
tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543077
tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142240393
tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916182
tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
CID 108916663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate (CID 108916112) is tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate is C/C(=C\C(=O)N1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is SVFIRFSBCCZCHJ-WYMLVPIESA-N. The full InChI is InChI=1S/C19H33N3O4/c1-14(18(2,3)4)12-15(23)21-8-10-22(11-9-21)16(24)13-20-17(25)26-19(5,6)7/h12H,8-11,13H2,1-7H3,(H,20,25)/b14-12+.
What are the key properties of tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 367.49 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 108916112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).