tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate

C17H29N3O4 — CID 108918938

IUPACtert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)=CC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O4/c1-13(2)12-15(22)20-10-8-19(9-11-20)14(21)6-7-18-16(23)24-17(3,4)5/h12H,6-11H2,1-5H3,(H,18,23)
InChIKeyNNIAAGBKCQEDID-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108918938) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID108918938
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nametert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)=CC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O4/c1-13(2)12-15(22)20-10-8-19(9-11-20)14(21)6-7-18-16(23)24-17(3,4)5/h12H,6-11H2,1-5H3,(H,18,23)
InChIKeyNNIAAGBKCQEDID-UHFFFAOYSA-N
XLogP1.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.54
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-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-[4-[(E)-3-cyclopentylprop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918943
tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
CID 108916112
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 55452043
2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567446
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
tert-butyl N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate (CID 108918938) is tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate is CC(C)=CC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is NNIAAGBKCQEDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-13(2)12-15(22)20-10-8-19(9-11-20)14(21)6-7-18-16(23)24-17(3,4)5/h12H,6-11H2,1-5H3,(H,18,23).
What are the key properties of tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108918938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).