tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol

C12H25NO5 — CID 156848744

IUPACtert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
SMILESCO.COC1(OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO4.CH4O/c1-10(2,3)16-9(13)12-7-6-11(8-12,14-4)15-5;1-2/h6-8H2,1-5H3;2H,1H3
InChIKeyFZHBNIWOULJKPS-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.22
Rot. Bonds2

About tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol

tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol (PubChem CID 156848744) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
PubChem CID156848744
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Nametert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
SMILESCO.COC1(OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H21NO4.CH4O/c1-10(2,3)16-9(13)12-7-6-11(8-12,14-4)15-5;1-2/h6-8H2,1-5H3;2H,1H3
InChIKeyFZHBNIWOULJKPS-UHFFFAOYSA-N
XLogP1.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 4,4-difluoro-1,8-diazaspiro[4.5]decane-8-carboxylate;hydrochloride
CID 115053505
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol (CID 156848744) is tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol is CO.COC1(OC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol?
The InChIKey is FZHBNIWOULJKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4.CH4O/c1-10(2,3)16-9(13)12-7-6-11(8-12,14-4)15-5;1-2/h6-8H2,1-5H3;2H,1H3.
What are the key properties of tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol?
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol has a molecular weight of 263.33 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol is sourced from PubChem (CID 156848744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).