tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate

C14H20N2O2S — CID 135134830

IUPACtert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CCC#N)c1ccsc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)18-13(17)16(4)12(6-5-8-15)11-7-9-19-10-11/h7,9-10,12H,5-6H2,1-4H3
InChIKeyVSZCCLYFYOLHRN-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate

tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate (PubChem CID 135134830) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate
PubChem CID135134830
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nametert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(CCC#N)c1ccsc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)18-13(17)16(4)12(6-5-8-15)11-7-9-19-10-11/h7,9-10,12H,5-6H2,1-4H3
InChIKeyVSZCCLYFYOLHRN-UHFFFAOYSA-N
XLogP3.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Dimethylamino)-3-(thiophen-3-yl)propyl dimethylcarbamate
CID 44570102
tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 11064948
tert-butyl (2R)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 53469666
tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 131228499
methyl 2-thiophen-3-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102437819
tert-butyl N-[(5-cyano-4-methylthiophen-2-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 17936822
tert-butyl N-[(5-cyanothiophen-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 54425337
tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)carbamate
CID 59161740
Tert-butyl 2-cyano-1-(thiophen-3-yl)ethylcarbamate
CID 59161750
(3-Amino-3-thiophen-3-yl-propyl)-carbamic acid tert-butyl ester
CID 68107087
tert-butyl N-azido-N-[(1S)-1-thiophen-3-ylethyl]carbamate
CID 69631149
Tert-butyl 2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylate
CID 70329313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate (CID 135134830) is tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(CCC#N)c1ccsc1.
What is the InChIKey of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate?
The InChIKey is VSZCCLYFYOLHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2,3)18-13(17)16(4)12(6-5-8-15)11-7-9-19-10-11/h7,9-10,12H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate?
tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate has a molecular weight of 280.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-cyano-1-thiophen-3-ylpropyl)-N-methylcarbamate is sourced from PubChem (CID 135134830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).