tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate

C12H23NO3 — CID 70949192

IUPACtert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CCC1(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5/h9,14H,6-8H2,1-5H3
InChIKeyPKMWPVLUYSIJNS-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 70949192) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID70949192
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CCC1(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5/h9,14H,6-8H2,1-5H3
InChIKeyPKMWPVLUYSIJNS-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl (5S)-5-(hydroxymethyl)-4-azaspiro[2.5]octane-4-carboxylate
CID 162341768
tert-butyl 5-carbamoyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 66630657
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698
tert-butyl (6R)-6-[[butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylpiperidine-1-carboxylate
CID 163406222
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 6-(aminomethyl)-5-azaspiro[3.4]octane-5-carboxylate
CID 155820435
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308
tert-butyl 5-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 154927655
tert-butyl 1-(1-hydroxy-2-methylpropan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67328727
tert-butyl 5-[4-[(6-aminosulfanyl-2-pyridinyl)amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 70949192) is tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(CO)CCC1(C)C.
What is the InChIKey of tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is PKMWPVLUYSIJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-9(8-14)6-7-12(13,4)5/h9,14H,6-8H2,1-5H3.
What are the key properties of tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70949192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).