1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone

C13H17NO3 — CID 79030711

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-12(10-5-3-2-4-6-10)13(16)14-8-7-11(15)9-14/h2-6,11-12,15H,7-9H2,1H3/t11-,12?/m0/s1
InChIKeyBUTKLSRVXFMSDU-PXYINDEMSA-N
MW235.28 g/mol
LogP0.97
Rot. Bonds3

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 79030711) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
PubChem CID79030711
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-12(10-5-3-2-4-6-10)13(16)14-8-7-11(15)9-14/h2-6,11-12,15H,7-9H2,1H3/t11-,12?/m0/s1
InChIKeyBUTKLSRVXFMSDU-PXYINDEMSA-N
XLogP0.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]-2-phenylethanone
CID 75432047
(2S)-1-[(3S,4S)-4-tert-butyl-3-hydroxypiperidin-1-yl]-2-methoxy-2-phenylethanone
CID 98856814
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
1-(4-amino-3-methylpiperidin-1-yl)-2-methoxy-2-phenylethanone;hydrochloride
CID 119592553
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
1-[3-ethyl-4-(methylamino)piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 114506492
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545
2-methoxy-1-[4-(2-methoxyethoxy)piperidin-1-yl]-2-phenylethanone
CID 90653649

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone (CID 79030711) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone is COC(C(=O)N1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
The InChIKey is BUTKLSRVXFMSDU-PXYINDEMSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-12(10-5-3-2-4-6-10)13(16)14-8-7-11(15)9-14/h2-6,11-12,15H,7-9H2,1H3/t11-,12?/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 235.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone is sourced from PubChem (CID 79030711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).