tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate

C17H31NO3 — CID 54175922

IUPACtert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate
SMILESCCCCCC(O)C=CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-5-6-7-10-15(19)12-11-14-9-8-13-18(14)16(20)21-17(2,3)4/h11-12,14-15,19H,5-10,13H2,1-4H3
InChIKeyOYJDFTINJNSZRU-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 54175922) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate
PubChem CID54175922
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate
SMILESCCCCCC(O)C=CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO3/c1-5-6-7-10-15(19)12-11-14-9-8-13-18(14)16(20)21-17(2,3)4/h11-12,14-15,19H,5-10,13H2,1-4H3
InChIKeyOYJDFTINJNSZRU-UHFFFAOYSA-N
XLogP3.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate (CID 54175922) is tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate is CCCCCC(O)C=CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is OYJDFTINJNSZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-6-7-10-15(19)12-11-14-9-8-13-18(14)16(20)21-17(2,3)4/h11-12,14-15,19H,5-10,13H2,1-4H3.
What are the key properties of tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxyoct-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 54175922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).