tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate

C9H17NO4 — CID 13329883

IUPACtert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3/t6-,7+
InChIKeyMAXQBMZDVBHSLW-KNVOCYPGSA-N
MW203.24 g/mol
LogP-0.04
Rot. Bonds

About tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate (PubChem CID 13329883) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
PubChem CID13329883
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3/t6-,7+
InChIKeyMAXQBMZDVBHSLW-KNVOCYPGSA-N
XLogP-0.04
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-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 (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate (CID 13329883) is tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
The InChIKey is MAXQBMZDVBHSLW-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10-4-6(11)7(12)5-10/h6-7,11-12H,4-5H2,1-3H3/t6-,7+.
What are the key properties of tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate has a molecular weight of 203.24 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 13329883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).