tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate

C11H18N2O3 — CID 146504176

IUPACtert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate
SMILESC=CC(=O)N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-5-9(14)13-6-8(7-13)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)
InChIKeyVKJIAQGBWLIDOB-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.91
Rot. Bonds2

About tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate

tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate (PubChem CID 146504176) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate
PubChem CID146504176
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate
SMILESC=CC(=O)N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-5-9(14)13-6-8(7-13)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15)
InChIKeyVKJIAQGBWLIDOB-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate (CID 146504176) is tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate is C=CC(=O)N1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate?
The InChIKey is VKJIAQGBWLIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-9(14)13-6-8(7-13)12-10(15)16-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,12,15).
What are the key properties of tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate?
tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate has a molecular weight of 226.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-prop-2-enoylazetidin-3-yl)carbamate is sourced from PubChem (CID 146504176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).