tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one

C16H31N3O3 — CID 178119946

IUPACtert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O.C6H13NO2/c1-11(2)7-5-6-10(13)12-8-3-4-9-12;1-6(2,3)9-5(8)7-4/h5-6H,3-4,7-9H2,1-2H3;1-4H3,(H,7,8)/b6-5+;
InChIKeyVXTYXCNHIGSFHV-IPZCTEOASA-N
MW313.44 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one

tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 178119946) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID178119946
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O.C6H13NO2/c1-11(2)7-5-6-10(13)12-8-3-4-9-12;1-6(2,3)9-5(8)7-4/h5-6H,3-4,7-9H2,1-2H3;1-4H3,(H,7,8)/b6-5+;
InChIKeyVXTYXCNHIGSFHV-IPZCTEOASA-N
XLogP1.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.87
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-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
CID 178120021
tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one
CID 178120124
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene
CID 90785956
tert-butyl N-methylcarbamate;ethane
CID 142957488
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
(2E)-N,N-dimethyl-4-pyrrolidin-1-ylpenta-2,4-dien-1-amine
CID 142593526
tert-butyl N-[2-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916194
(E)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one
CID 169182809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one (CID 178119946) is tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCC1.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is VXTYXCNHIGSFHV-IPZCTEOASA-N. The full InChI is InChI=1S/C10H18N2O.C6H13NO2/c1-11(2)7-5-6-10(13)12-8-3-4-9-12;1-6(2,3)9-5(8)7-4/h5-6H,3-4,7-9H2,1-2H3;1-4H3,(H,7,8)/b6-5+;.
What are the key properties of tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one?
tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 313.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 178119946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).