tert-butyl prop-2-enoate;carbamic acid

C8H15NO4 — CID 162149452

IUPACtert-butyl prop-2-enoate;carbamic acid
SMILESC=CC(=O)OC(C)(C)C.NC(=O)O
InChIInChI=1S/C7H12O2.CH3NO2/c1-5-6(8)9-7(2,3)4;2-1(3)4/h5H,1H2,2-4H3;2H2,(H,3,4)
InChIKeyZKZPFXVSKJJBJR-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.14
Rot. Bonds1

About tert-butyl prop-2-enoate;carbamic acid

tert-butyl prop-2-enoate;carbamic acid (PubChem CID 162149452) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;carbamic acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;carbamic acid
PubChem CID162149452
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nametert-butyl prop-2-enoate;carbamic acid
SMILESC=CC(=O)OC(C)(C)C.NC(=O)O
InChIInChI=1S/C7H12O2.CH3NO2/c1-5-6(8)9-7(2,3)4;2-1(3)4/h5H,1H2,2-4H3;2H2,(H,3,4)
InChIKeyZKZPFXVSKJJBJR-UHFFFAOYSA-N
XLogP1.14
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
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 prop-2-enoate;carbamic acid?
The IUPAC name of tert-butyl prop-2-enoate;carbamic acid (CID 162149452) is tert-butyl prop-2-enoate;carbamic acid.
What is the SMILES notation for tert-butyl prop-2-enoate;carbamic acid?
The canonical SMILES for tert-butyl prop-2-enoate;carbamic acid is C=CC(=O)OC(C)(C)C.NC(=O)O.
What is the InChIKey of tert-butyl prop-2-enoate;carbamic acid?
The InChIKey is ZKZPFXVSKJJBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.CH3NO2/c1-5-6(8)9-7(2,3)4;2-1(3)4/h5H,1H2,2-4H3;2H2,(H,3,4).
What are the key properties of tert-butyl prop-2-enoate;carbamic acid?
tert-butyl prop-2-enoate;carbamic acid has a molecular weight of 189.21 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;carbamic acid is sourced from PubChem (CID 162149452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).