tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate

C13H19NO3S — CID 163320517

IUPACtert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate
SMILESCN(CCC(=O)c1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(16)14(4)7-5-11(15)10-6-8-18-9-10/h6,8-9H,5,7H2,1-4H3
InChIKeyJKTJSMADFKGZNF-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate

tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate (PubChem CID 163320517) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate
PubChem CID163320517
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate
SMILESCN(CCC(=O)c1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3S/c1-13(2,3)17-12(16)14(4)7-5-11(15)10-6-8-18-9-10/h6,8-9H,5,7H2,1-4H3
InChIKeyJKTJSMADFKGZNF-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
CID 138972967
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl 2-thiophen-3-ylprop-2-enoate
CID 139626969
1-thiophen-3-ylbut-3-yn-1-one
CID 62234411
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111654228
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 23061773
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
tert-butyl N-methyl-N-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]carbamate
CID 165471309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate (CID 163320517) is tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate is CN(CCC(=O)c1ccsc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate?
The InChIKey is JKTJSMADFKGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)17-12(16)14(4)7-5-11(15)10-6-8-18-9-10/h6,8-9H,5,7H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate?
tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate has a molecular weight of 269.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate is sourced from PubChem (CID 163320517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).