(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

C12H23NO2 — CID 163386527

IUPAC(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESC[C@@H]1CC(O)CN1C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-8-6-10(14)7-13(8)11(15)9(2)12(3,4)5/h8-10,14H,6-7H2,1-5H3/t8-,9-,10?/m1/s1
InChIKeyZWHKGIQNHQQYBS-MGRQHWMJSA-N
MW213.32 g/mol
LogP1.65
Rot. Bonds1

About (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 163386527) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
PubChem CID163386527
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESC[C@@H]1CC(O)CN1C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-8-6-10(14)7-13(8)11(15)9(2)12(3,4)5/h8-10,14H,6-7H2,1-5H3/t8-,9-,10?/m1/s1
InChIKeyZWHKGIQNHQQYBS-MGRQHWMJSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 163386470
(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 167242697
2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
CID 130684634
1-fluoro-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide
CID 174285688
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl 4-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-4-oxobutanoate
CID 130286925
1-(3-amino-6-azabicyclo[3.2.1]octan-6-yl)-2,3,3-trimethylbutan-1-one
CID 165488820
2,3,3-trimethyl-1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 170632504
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
CID 130993876
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (CID 163386527) is (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is C[C@@H]1CC(O)CN1C(=O)[C@@H](C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is ZWHKGIQNHQQYBS-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H23NO2/c1-8-6-10(14)7-13(8)11(15)9(2)12(3,4)5/h8-10,14H,6-7H2,1-5H3/t8-,9-,10?/m1/s1.
What are the key properties of (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 163386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).