tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate

C16H27N3O4 — CID 108916663

IUPACtert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
SMILESC=CC(=O)N1CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-14(21)19-8-6-12(7-9-19)10-17-13(20)11-18-15(22)23-16(2,3)4/h5,12H,1,6-11H2,2-4H3,(H,17,20)(H,18,22)
InChIKeyUUCPUMDLCGKQCK-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.05
Rot. Bonds5

About tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate (PubChem CID 108916663) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
PubChem CID108916663
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nametert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
SMILESC=CC(=O)N1CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O4/c1-5-14(21)19-8-6-12(7-9-19)10-17-13(20)11-18-15(22)23-16(2,3)4/h5,12H,1,6-11H2,2-4H3,(H,17,20)(H,18,22)
InChIKeyUUCPUMDLCGKQCK-UHFFFAOYSA-N
XLogP1.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.05
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-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
tert-butyl N-[2-[[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916637
tert-butyl N-[2-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916630
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916531
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919505
tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate (CID 108916663) is tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate is C=CC(=O)N1CCC(CNC(=O)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate?
The InChIKey is UUCPUMDLCGKQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-5-14(21)19-8-6-12(7-9-19)10-17-13(20)11-18-15(22)23-16(2,3)4/h5,12H,1,6-11H2,2-4H3,(H,17,20)(H,18,22).
What are the key properties of tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate has a molecular weight of 325.41 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 108916663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).