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

C12H24N2O2 — CID 167242697

IUPAC(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
SMILESCN[C@H](C(=O)N1C[C@@H](O)C[C@H]1C)C(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-8-6-9(15)7-14(8)11(16)10(13-5)12(2,3)4/h8-10,13,15H,6-7H2,1-5H3/t8-,9+,10-/m1/s1
InChIKeyYURRDUKHSMCSLM-KXUCPTDWSA-N
MW228.34 g/mol
LogP0.60
Rot. Bonds2

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

(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (PubChem CID 167242697) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
PubChem CID167242697
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
SMILESCN[C@H](C(=O)N1C[C@@H](O)C[C@H]1C)C(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-8-6-9(15)7-14(8)11(16)10(13-5)12(2,3)4/h8-10,13,15H,6-7H2,1-5H3/t8-,9+,10-/m1/s1
InChIKeyYURRDUKHSMCSLM-KXUCPTDWSA-N
XLogP0.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one with MolForge

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Related Compounds

(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 163386527
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
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 58855748
2-hydroxy-1-(4-hydroxy-2-methylpyrrolidin-1-yl)butan-1-one
CID 130684634
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
(3S)-2-[(4R)-2,4-dimethylpyrrolidin-1-yl]-N,4,4-trimethylpent-1-en-3-amine
CID 153380105
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate
CID 163475613
1-(4-hydroxy-2-methylpyrrolidin-1-yl)butane-1,3-dione
CID 130993876

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
The IUPAC name of (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (CID 167242697) is (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is CN[C@H](C(=O)N1C[C@@H](O)C[C@H]1C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
The InChIKey is YURRDUKHSMCSLM-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-8-6-9(15)7-14(8)11(16)10(13-5)12(2,3)4/h8-10,13,15H,6-7H2,1-5H3/t8-,9+,10-/m1/s1.
What are the key properties of (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 167242697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).