tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate

C13H25NO3S — CID 121333732

IUPACtert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCSCC1CCC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3S/c1-5-8-18-9-10-6-7-11(15)14(10)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyAPQGCLUZDQQBRO-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 121333732) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID121333732
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nametert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCSCC1CCC(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3S/c1-5-8-18-9-10-6-7-11(15)14(10)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3
InChIKeyAPQGCLUZDQQBRO-UHFFFAOYSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)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-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 121333732) is tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate is CCCSCC1CCC(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is APQGCLUZDQQBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-5-8-18-9-10-6-7-11(15)14(10)12(16)17-13(2,3)4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 275.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 121333732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).