tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

C12H23NO4 — CID 146510523

IUPACtert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-6-9(8-16-4)5-10(13)7-14/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyHBYPBLSGCSSQRO-UWVGGRQHSA-N
MW245.32 g/mol
LogP1.25
Rot. Bonds3

About tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 146510523) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID146510523
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-6-9(8-16-4)5-10(13)7-14/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyHBYPBLSGCSSQRO-UWVGGRQHSA-N
XLogP1.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)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,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 146510523) is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HBYPBLSGCSSQRO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-6-9(8-16-4)5-10(13)7-14/h9-10,14H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146510523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).