1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C16H23NO4 — CID 157023346

IUPAC1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1cc([C@@H]2C[C@H](CO)N(C(C)=O)C2)ccc1OC
InChIInChI=1S/C16H23NO4/c1-4-21-16-8-12(5-6-15(16)20-3)13-7-14(10-18)17(9-13)11(2)19/h5-6,8,13-14,18H,4,7,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyHTYVGQSHVUBCFV-ZIAGYGMSSA-N
MW293.36 g/mol
LogP1.79
Rot. Bonds5

About 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 157023346) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID157023346
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1cc([C@@H]2C[C@H](CO)N(C(C)=O)C2)ccc1OC
InChIInChI=1S/C16H23NO4/c1-4-21-16-8-12(5-6-15(16)20-3)13-7-14(10-18)17(9-13)11(2)19/h5-6,8,13-14,18H,4,7,9-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyHTYVGQSHVUBCFV-ZIAGYGMSSA-N
XLogP1.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl [(2R,4S)-1-acetyl-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-yl]methanesulfonate
CID 175189978
1-[(2R,4S)-2-(aminomethyl)-4-(4-methoxy-3-propan-2-yloxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 157023328
1-[(2R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 157023344
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
1-[(3S,10bR)-3-(3-ethoxy-4-methoxyphenyl)-1,3,4,5,6,10b-hexahydroimidazo[5,1-a]isoquinolin-4-ium-2-yl]ethanone
CID 11893906
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
(4S)-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-one
CID 53237458
N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
CID 162355322
3-(3-ethoxy-4-methoxyphenyl)pyrrolidine
CID 116989297
[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea
CID 163333315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 157023346) is 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCOc1cc([C@@H]2C[C@H](CO)N(C(C)=O)C2)ccc1OC.
What is the InChIKey of 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HTYVGQSHVUBCFV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-21-16-8-12(5-6-15(16)20-3)13-7-14(10-18)17(9-13)11(2)19/h5-6,8,13-14,18H,4,7,9-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 293.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-(3-ethoxy-4-methoxyphenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157023346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).