tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one

C14H24N2O3 — CID 178120124

IUPACtert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H11NO.C6H13NO2/c1-2-5-8(10)9-6-3-4-7-9;1-6(2,3)9-5(8)7-4/h3-4,6-7H2,1H3;1-4H3,(H,7,8)
InChIKeyNOSDHGAJIXCIQL-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.77
Rot. Bonds

About tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one

tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one (PubChem CID 178120124) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one
PubChem CID178120124
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one
SMILESCC#CC(=O)N1CCCC1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H11NO.C6H13NO2/c1-2-5-8(10)9-6-3-4-7-9;1-6(2,3)9-5(8)7-4/h3-4,6-7H2,1H3;1-4H3,(H,7,8)
InChIKeyNOSDHGAJIXCIQL-UHFFFAOYSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one
CID 178118680
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-methylcarbamate;(E)-4-(dimethylamino)-1-pyrrolidin-1-ylbut-2-en-1-one
CID 178119946
tert-butyl N-methylcarbamate;1-piperidin-1-ylethanone;toluene
CID 90785956
tert-butyl N-(2-but-2-ynoyl-2-azabicyclo[5.1.0]octan-8-yl)carbamate
CID 166408504
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate
CID 175316788
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
CID 108864437
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one?
The IUPAC name of tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one (CID 178120124) is tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one.
What is the SMILES notation for tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one?
The canonical SMILES for tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one is CC#CC(=O)N1CCCC1.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one?
The InChIKey is NOSDHGAJIXCIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C6H13NO2/c1-2-5-8(10)9-6-3-4-7-9;1-6(2,3)9-5(8)7-4/h3-4,6-7H2,1H3;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one?
tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one has a molecular weight of 268.36 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one is sourced from PubChem (CID 178120124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).