methyl 1-prop-2-enoylazetidine-3-carboxylate

C8H11NO3 — CID 67966191

IUPACmethyl 1-prop-2-enoylazetidine-3-carboxylate
SMILESC=CC(=O)N1CC(C(=O)OC)C1
InChIInChI=1S/C8H11NO3/c1-3-7(10)9-4-6(5-9)8(11)12-2/h3,6H,1,4-5H2,2H3
InChIKeyNPGLKQHKVDZYGM-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.20
Rot. Bonds2

About methyl 1-prop-2-enoylazetidine-3-carboxylate

methyl 1-prop-2-enoylazetidine-3-carboxylate (PubChem CID 67966191) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 1-prop-2-enoylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-prop-2-enoylazetidine-3-carboxylate
PubChem CID67966191
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethyl 1-prop-2-enoylazetidine-3-carboxylate
SMILESC=CC(=O)N1CC(C(=O)OC)C1
InChIInChI=1S/C8H11NO3/c1-3-7(10)9-4-6(5-9)8(11)12-2/h3,6H,1,4-5H2,2H3
InChIKeyNPGLKQHKVDZYGM-UHFFFAOYSA-N
XLogP-0.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
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 methyl 1-prop-2-enoylazetidine-3-carboxylate?
The IUPAC name of methyl 1-prop-2-enoylazetidine-3-carboxylate (CID 67966191) is methyl 1-prop-2-enoylazetidine-3-carboxylate.
What is the SMILES notation for methyl 1-prop-2-enoylazetidine-3-carboxylate?
The canonical SMILES for methyl 1-prop-2-enoylazetidine-3-carboxylate is C=CC(=O)N1CC(C(=O)OC)C1.
What is the InChIKey of methyl 1-prop-2-enoylazetidine-3-carboxylate?
The InChIKey is NPGLKQHKVDZYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-7(10)9-4-6(5-9)8(11)12-2/h3,6H,1,4-5H2,2H3.
What are the key properties of methyl 1-prop-2-enoylazetidine-3-carboxylate?
methyl 1-prop-2-enoylazetidine-3-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-prop-2-enoylazetidine-3-carboxylate is sourced from PubChem (CID 67966191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).