tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate

C11H18N2O3S — CID 167190514

IUPACtert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate
SMILESCC1CC=C(C(=O)NNC(=O)OC(C)(C)C)S1
InChIInChI=1S/C11H18N2O3S/c1-7-5-6-8(17-7)9(14)12-13-10(15)16-11(2,3)4/h6-7H,5H2,1-4H3,(H,12,14)(H,13,15)
InChIKeyLAJFRBUBBCDBHZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate

tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate (PubChem CID 167190514) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate
PubChem CID167190514
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nametert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate
SMILESCC1CC=C(C(=O)NNC(=O)OC(C)(C)C)S1
InChIInChI=1S/C11H18N2O3S/c1-7-5-6-8(17-7)9(14)12-13-10(15)16-11(2,3)4/h6-7H,5H2,1-4H3,(H,12,14)(H,13,15)
InChIKeyLAJFRBUBBCDBHZ-UHFFFAOYSA-N
XLogP1.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate
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CID 175174344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate (CID 167190514) is tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate is CC1CC=C(C(=O)NNC(=O)OC(C)(C)C)S1.
What is the InChIKey of tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate?
The InChIKey is LAJFRBUBBCDBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7-5-6-8(17-7)9(14)12-13-10(15)16-11(2,3)4/h6-7H,5H2,1-4H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate?
tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate has a molecular weight of 258.34 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methyl-2,3-dihydrothiophene-5-carbonyl)amino]carbamate is sourced from PubChem (CID 167190514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).