tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate

C12H21NO3 — CID 5323992

IUPACtert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC(O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-10(14)9-7-6-8-13(9)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3
InChIKeyIIFNJURKGMVLSF-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 5323992) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID5323992
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC(O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-10(14)9-7-6-8-13(9)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3
InChIKeyIIFNJURKGMVLSF-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate (CID 5323992) is tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate is C=CC(O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is IIFNJURKGMVLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-10(14)9-7-6-8-13(9)11(15)16-12(2,3)4/h5,9-10,14H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxyprop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 5323992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).