tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate

C14H27NO3 — CID 139389028

IUPACtert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCO)CC1(C)C
InChIInChI=1S/C14H27NO3/c1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5/h11,16H,6-10H2,1-5H3
InChIKeyVTLNXGOQNWRXNK-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.79
Rot. Bonds3

About tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389028) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389028
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCCO)CC1(C)C
InChIInChI=1S/C14H27NO3/c1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5/h11,16H,6-10H2,1-5H3
InChIKeyVTLNXGOQNWRXNK-UHFFFAOYSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-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 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389028) is tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCCO)CC1(C)C.
What is the InChIKey of tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is VTLNXGOQNWRXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-13(2,3)18-12(17)15-10-11(7-6-8-16)9-14(15,4)5/h11,16H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 257.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).