tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate

C15H27N3O3 — CID 178120021

IUPACtert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
SMILESCN(C)C/C=C/C(=O)N1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)16-9-12-10-18(11-12)13(19)7-6-8-17(4)5/h6-7,12H,8-11H2,1-5H3,(H,16,20)/b7-6+
InChIKeyOCIQMRRITFTABG-VOTSOKGWSA-N
MW297.40 g/mol
LogP1.09
Rot. Bonds5

About tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate (PubChem CID 178120021) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
PubChem CID178120021
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nametert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
SMILESCN(C)C/C=C/C(=O)N1CC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)16-9-12-10-18(11-12)13(19)7-6-8-17(4)5/h6-7,12H,8-11H2,1-5H3,(H,16,20)/b7-6+
InChIKeyOCIQMRRITFTABG-VOTSOKGWSA-N
XLogP1.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.09
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-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
CID 178119946
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[1-[2-(4-methylcyclohexylidene)acetyl]piperidin-3-yl]methyl]carbamate
CID 86953035
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate
CID 91578087
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-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate (CID 178120021) is tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate is CN(C)C/C=C/C(=O)N1CC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
The InChIKey is OCIQMRRITFTABG-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-15(2,3)21-14(20)16-9-12-10-18(11-12)13(19)7-6-8-17(4)5/h6-7,12H,8-11H2,1-5H3,(H,16,20)/b7-6+.
What are the key properties of tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 1.09, 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-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 178120021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).