(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one

C9H17NO3 — CID 130736395

IUPAC(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](O)C(=O)N1CCCC1(C)CO
InChIInChI=1S/C9H17NO3/c1-7(12)8(13)10-5-3-4-9(10,2)6-11/h7,11-12H,3-6H2,1-2H3/t7-,9?/m0/s1
InChIKeyFJNJMRPFFOBMCD-JAVCKPHESA-N
MW187.24 g/mol
LogP-0.26
Rot. Bonds2

About (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one

(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 130736395) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one
PubChem CID130736395
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](O)C(=O)N1CCCC1(C)CO
InChIInChI=1S/C9H17NO3/c1-7(12)8(13)10-5-3-4-9(10,2)6-11/h7,11-12H,3-6H2,1-2H3/t7-,9?/m0/s1
InChIKeyFJNJMRPFFOBMCD-JAVCKPHESA-N
XLogP-0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1-[(2R)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 146225291
[(2R)-1,2-dimethylpyrrolidin-2-yl]methanol
CID 141207857
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
(2S)-2-(hydroxymethyl)-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 99593545
1-[2-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 130426973
1-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropan-1-one
CID 58959831
acetylene;[(2R)-1,2-dimethylpyrrolidin-2-yl]methanol
CID 168910228
3-[[2-methyl-2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018828
[2-methyl-1-(2-methylpropyl)piperidin-2-yl]methanol
CID 127000302
[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-cyclopentylmethanone
CID 115270531
(2R)-1-(3,3-dimethylmorpholin-4-yl)-2-hydroxypropan-1-one
CID 126987422
(2S)-2-amino-1-(2,2-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 63217403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one (CID 130736395) is (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one is C[C@H](O)C(=O)N1CCCC1(C)CO.
What is the InChIKey of (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is FJNJMRPFFOBMCD-JAVCKPHESA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(12)8(13)10-5-3-4-9(10,2)6-11/h7,11-12H,3-6H2,1-2H3/t7-,9?/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one?
(2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 187.24 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 130736395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).