tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H24N2O4S — CID 176760437

IUPACtert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[C-]#[N+]c1csc(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O4S/c1-16(2,3)22-14(20)19(15(21)23-17(4,5)6)9-8-13-10-12(18-7)11-24-13/h10-11H,8-9H2,1-6H3
InChIKeyIGKNOFYIEONZOK-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176760437) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID176760437
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Nametert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[C-]#[N+]c1csc(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O4S/c1-16(2,3)22-14(20)19(15(21)23-17(4,5)6)9-8-13-10-12(18-7)11-24-13/h10-11H,8-9H2,1-6H3
InChIKeyIGKNOFYIEONZOK-UHFFFAOYSA-N
XLogP5.01
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloro-5-fluoropyridine-3-carboxylic acid
CID 141315223
tert-butyl N-(3-isocyanophenyl)-N-(propylamino)carbamate
CID 20754867
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl N-(5-propylthiophen-3-yl)carbamate
CID 114749418
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[4-(N'-methylsulfonylcarbamimidoyl)thiophen-2-yl]methyl]carbamate
CID 172855404
tert-butyl N-(6-chloro-4-methyl-3-pyridinyl)-N-ethylcarbamate
CID 165411532
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-(4-isocyano-3,5-dimethoxyphenyl)-N-methylcarbamate
CID 177120836
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
tert-butyl N-[3-(2-hydroxyethoxy)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121383579
tert-butyl N-cyclobutyl-N-[(4-fluorothiophen-2-yl)methyl]carbamate
CID 146570715
tert-butyl N-(5-hexylthiophen-3-yl)carbamate
CID 114749403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176760437) is tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [C-]#[N+]c1csc(CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IGKNOFYIEONZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-16(2,3)22-14(20)19(15(21)23-17(4,5)6)9-8-13-10-12(18-7)11-24-13/h10-11H,8-9H2,1-6H3.
What are the key properties of tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 352.46 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-isocyanothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176760437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).