1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one

C28H37NO5 — CID 22246662

IUPAC1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
SMILESCOc1ccc(C2CN(C(=O)C(C)OCc3ccccc3)CC2(C)C(C)O)cc1OCC1CC1
InChIInChI=1S/C28H37NO5/c1-19(33-16-21-8-6-5-7-9-21)27(31)29-15-24(28(3,18-29)20(2)30)23-12-13-25(32-4)26(14-23)34-17-22-10-11-22/h5-9,12-14,19-20,22,24,30H,10-11,15-18H2,1-4H3
InChIKeyZPOHCLWRGRUCCE-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.40
Rot. Bonds10

About 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one

1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one (PubChem CID 22246662) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
PubChem CID22246662
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
SMILESCOc1ccc(C2CN(C(=O)C(C)OCc3ccccc3)CC2(C)C(C)O)cc1OCC1CC1
InChIInChI=1S/C28H37NO5/c1-19(33-16-21-8-6-5-7-9-21)27(31)29-15-24(28(3,18-29)20(2)30)23-12-13-25(32-4)26(14-23)34-17-22-10-11-22/h5-9,12-14,19-20,22,24,30H,10-11,15-18H2,1-4H3
InChIKeyZPOHCLWRGRUCCE-UHFFFAOYSA-N
XLogP4.40
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 22246413
1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 173184984
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 11740269
benzyl N-[2-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 22246486
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 22246645
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 10341979
methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10021619
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431
(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 59902364
(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10003593
(2S)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 10319879
tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 159140100

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
The IUPAC name of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one (CID 22246662) is 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one.
What is the SMILES notation for 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
The canonical SMILES for 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one is COc1ccc(C2CN(C(=O)C(C)OCc3ccccc3)CC2(C)C(C)O)cc1OCC1CC1.
What is the InChIKey of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
The InChIKey is ZPOHCLWRGRUCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-19(33-16-21-8-6-5-7-9-21)27(31)29-15-24(28(3,18-29)20(2)30)23-12-13-25(32-4)26(14-23)34-17-22-10-11-22/h5-9,12-14,19-20,22,24,30H,10-11,15-18H2,1-4H3.
What are the key properties of 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one?
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one has a molecular weight of 467.61 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one is sourced from PubChem (CID 22246662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).