tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one

C14H23FN2O3 — CID 178118680

IUPACtert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(F)C1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H10FNO.C6H13NO2/c1-2-3-8(11)10-5-4-7(9)6-10;1-6(2,3)9-5(8)7-4/h7H,4-6H2,1H3;1-4H3,(H,7,8)
InChIKeyBBHHETGKNNGXMA-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.72
Rot. Bonds

About tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one

tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one (PubChem CID 178118680) has the molecular formula C14H23FN2O3 and a molecular weight of 286.35 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one
PubChem CID178118680
Molecular FormulaC14H23FN2O3
Molecular Weight286.35 g/mol
Exact Mass286.17
IUPAC Nametert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(F)C1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C8H10FNO.C6H13NO2/c1-2-3-8(11)10-5-4-7(9)6-10;1-6(2,3)9-5(8)7-4/h7H,4-6H2,1H3;1-4H3,(H,7,8)
InChIKeyBBHHETGKNNGXMA-UHFFFAOYSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.72
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-pyrrolidin-1-ylbut-2-yn-1-one
CID 178120124
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
1-(3-hydroxypyrrolidin-1-yl)but-2-yn-1-one
CID 107989544
1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one
CID 107989675
tert-butyl N-methylcarbamate;ethane
CID 142957488
ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 178118742
1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
CID 127015121
acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one
CID 168894399
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one?
The IUPAC name of tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one (CID 178118680) is tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one?
The canonical SMILES for tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC(F)C1.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one?
The InChIKey is BBHHETGKNNGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO.C6H13NO2/c1-2-3-8(11)10-5-4-7(9)6-10;1-6(2,3)9-5(8)7-4/h7H,4-6H2,1H3;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one?
tert-butyl N-methylcarbamate;1-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one has a molecular weight of 286.35 g/mol, XLogP of 1.72, 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-(3-fluoropyrrolidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 178118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).