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

C11H21NO3 — CID 93077844

IUPACtert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C11H21NO3/c1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyQNVPXIMDUBAIPY-IUCAKERBSA-N
MW215.29 g/mol
LogP1.48
Rot. Bonds1

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

tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 93077844) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID93077844
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C11H21NO3/c1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m0/s1
InChIKeyQNVPXIMDUBAIPY-IUCAKERBSA-N
XLogP1.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 146664765
tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 130203575
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91034299
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate (CID 93077844) is tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is QNVPXIMDUBAIPY-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 215.29 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 93077844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).