(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone

C20H23NO3S — CID 99784449

IUPAC(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H](C(=O)N1CC[C@@H](CSc2ccccc2)C1)c1ccc(O)cc1
InChIInChI=1S/C20H23NO3S/c1-24-19(16-7-9-17(22)10-8-16)20(23)21-12-11-15(13-21)14-25-18-5-3-2-4-6-18/h2-10,15,19,22H,11-14H2,1H3/t15-,19-/m1/s1
InChIKeyKBBIQSSSMRVDBX-DNVCBOLYSA-N
MW357.48 g/mol
LogP3.72
Rot. Bonds6

About (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone

(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 99784449) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID99784449
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
SMILESCO[C@@H](C(=O)N1CC[C@@H](CSc2ccccc2)C1)c1ccc(O)cc1
InChIInChI=1S/C20H23NO3S/c1-24-19(16-7-9-17(22)10-8-16)20(23)21-12-11-15(13-21)14-25-18-5-3-2-4-6-18/h2-10,15,19,22H,11-14H2,1H3/t15-,19-/m1/s1
InChIKeyKBBIQSSSMRVDBX-DNVCBOLYSA-N
XLogP3.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 119413072
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 120668987
(2S)-2-amino-4-methylsulfanyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]butan-1-one
CID 119338532
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
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-methoxy-2-phenylethanone
CID 79030711
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
tert-butyl N-[[(3R)-1-[(2R)-2-methoxy-2-phenylacetyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548733
methyl 1-(2-methoxy-2-phenylacetyl)pyrrolidine-3-carboxylate
CID 112733867
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone (CID 99784449) is (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone is CO[C@@H](C(=O)N1CC[C@@H](CSc2ccccc2)C1)c1ccc(O)cc1.
What is the InChIKey of (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is KBBIQSSSMRVDBX-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-24-19(16-7-9-17(22)10-8-16)20(23)21-12-11-15(13-21)14-25-18-5-3-2-4-6-18/h2-10,15,19,22H,11-14H2,1H3/t15-,19-/m1/s1.
What are the key properties of (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone?
(2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-hydroxyphenyl)-2-methoxy-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99784449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).