tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate

C16H29NO4 — CID 66687634

IUPACtert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CO)CC1CCOCC1
InChIInChI=1S/C16H29NO4/c1-15(2,3)21-14(19)17-8-4-7-16(17,12-18)11-13-5-9-20-10-6-13/h13,18H,4-12H2,1-3H3
InChIKeyGXDSNRABVDSOAQ-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 66687634) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID66687634
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CO)CC1CCOCC1
InChIInChI=1S/C16H29NO4/c1-15(2,3)21-14(19)17-8-4-7-16(17,12-18)11-13-5-9-20-10-6-13/h13,18H,4-12H2,1-3H3
InChIKeyGXDSNRABVDSOAQ-UHFFFAOYSA-N
XLogP2.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(hydroxymethyl)-2-(oxan-4-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 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate (CID 66687634) is tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(CO)CC1CCOCC1.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is GXDSNRABVDSOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-15(2,3)21-14(19)17-8-4-7-16(17,12-18)11-13-5-9-20-10-6-13/h13,18H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-2-(oxan-4-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66687634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).