tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate

C13H25NO3 — CID 135079253

IUPACtert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate
SMILESC=CCOC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-8-16-11(9-10(2)3)14-12(15)17-13(4,5)6/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)
InChIKeyCLGBJFGWJBUWMC-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate

tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate (PubChem CID 135079253) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate
PubChem CID135079253
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate
SMILESC=CCOC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-8-16-11(9-10(2)3)14-12(15)17-13(4,5)6/h7,10-11H,1,8-9H2,2-6H3,(H,14,15)
InChIKeyCLGBJFGWJBUWMC-UHFFFAOYSA-N
XLogP3.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate?
The IUPAC name of tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate (CID 135079253) is tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate?
The canonical SMILES for tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate is C=CCOC(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate?
The InChIKey is CLGBJFGWJBUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-8-16-11(9-10(2)3)14-12(15)17-13(4,5)6/h7,10-11H,1,8-9H2,2-6H3,(H,14,15).
What are the key properties of tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate?
tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate has a molecular weight of 243.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-1-prop-2-enoxybutyl)carbamate is sourced from PubChem (CID 135079253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).