[4-(aminomethyl)phenyl] oxirane-2-carboxylate

C10H11NO3 — CID 174870874

IUPAC[4-(aminomethyl)phenyl] oxirane-2-carboxylate
SMILESNCc1ccc(OC(=O)C2CO2)cc1
InChIInChI=1S/C10H11NO3/c11-5-7-1-3-8(4-2-7)14-10(12)9-6-13-9/h1-4,9H,5-6,11H2
InChIKeySCIOIXGULLUERJ-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.45
Rot. Bonds3

About [4-(aminomethyl)phenyl] oxirane-2-carboxylate

[4-(aminomethyl)phenyl] oxirane-2-carboxylate (PubChem CID 174870874) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] oxirane-2-carboxylate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] oxirane-2-carboxylate
PubChem CID174870874
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name[4-(aminomethyl)phenyl] oxirane-2-carboxylate
SMILESNCc1ccc(OC(=O)C2CO2)cc1
InChIInChI=1S/C10H11NO3/c11-5-7-1-3-8(4-2-7)14-10(12)9-6-13-9/h1-4,9H,5-6,11H2
InChIKeySCIOIXGULLUERJ-UHFFFAOYSA-N
XLogP0.45
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] oxirane-2-carboxylate?
The IUPAC name of [4-(aminomethyl)phenyl] oxirane-2-carboxylate (CID 174870874) is [4-(aminomethyl)phenyl] oxirane-2-carboxylate.
What is the SMILES notation for [4-(aminomethyl)phenyl] oxirane-2-carboxylate?
The canonical SMILES for [4-(aminomethyl)phenyl] oxirane-2-carboxylate is NCc1ccc(OC(=O)C2CO2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] oxirane-2-carboxylate?
The InChIKey is SCIOIXGULLUERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c11-5-7-1-3-8(4-2-7)14-10(12)9-6-13-9/h1-4,9H,5-6,11H2.
What are the key properties of [4-(aminomethyl)phenyl] oxirane-2-carboxylate?
[4-(aminomethyl)phenyl] oxirane-2-carboxylate has a molecular weight of 193.20 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] oxirane-2-carboxylate is sourced from PubChem (CID 174870874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).