tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate

C19H31NO3 — CID 166139647

IUPACtert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC2=CCC3(CC2)CC3)C[C@H]1CO
InChIInChI=1S/C19H31NO3/c1-18(2,3)23-17(22)20-12-15(11-16(20)13-21)10-14-4-6-19(7-5-14)8-9-19/h4,15-16,21H,5-13H2,1-3H3/t15?,16-/m0/s1
InChIKeyVIKANESIFLZARG-LYKKTTPLSA-N
MW321.46 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 166139647) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID166139647
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC2=CCC3(CC2)CC3)C[C@H]1CO
InChIInChI=1S/C19H31NO3/c1-18(2,3)23-17(22)20-12-15(11-16(20)13-21)10-14-4-6-19(7-5-14)8-9-19/h4,15-16,21H,5-13H2,1-3H3/t15?,16-/m0/s1
InChIKeyVIKANESIFLZARG-LYKKTTPLSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)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 (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate (CID 166139647) is tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC2=CCC3(CC2)CC3)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is VIKANESIFLZARG-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H31NO3/c1-18(2,3)23-17(22)20-12-15(11-16(20)13-21)10-14-4-6-19(7-5-14)8-9-19/h4,15-16,21H,5-13H2,1-3H3/t15?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-4-(spiro[2.5]oct-6-en-6-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166139647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).