tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate

C12H21NO3 — CID 71628648

IUPACtert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CC2CO2)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)9-4-5-13(6-9)7-10-8-15-10/h9-10H,4-8H2,1-3H3
InChIKeyLOHFUTADEFJBDN-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.05
Rot. Bonds3

About tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate

tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 71628648) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID71628648
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(CC2CO2)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)9-4-5-13(6-9)7-10-8-15-10/h9-10H,4-8H2,1-3H3
InChIKeyLOHFUTADEFJBDN-UHFFFAOYSA-N
XLogP1.05
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate (CID 71628648) is tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CCN(CC2CO2)C1.
What is the InChIKey of tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is LOHFUTADEFJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(14)9-4-5-13(6-9)7-10-8-15-10/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate?
tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 71628648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).