1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C27H34N2O5 — CID 70048630

IUPAC1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H34N2O5/c1-33-21-12-14-22(15-13-21)34-19-25(30)23-9-5-18-29(23)27(32)24-10-6-17-28(24)26(31)16-11-20-7-3-2-4-8-20/h2-4,7-8,12-15,23-25,30H,5-6,9-11,16-19H2,1H3/t23-,24+,25?/m0/s1
InChIKeyBSGHAEYAKFVOBP-ZXABPTRBSA-N
MW466.58 g/mol
LogP3.05
Rot. Bonds9

About 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 70048630) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID70048630
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H34N2O5/c1-33-21-12-14-22(15-13-21)34-19-25(30)23-9-5-18-29(23)27(32)24-10-6-17-28(24)26(31)16-11-20-7-3-2-4-8-20/h2-4,7-8,12-15,23-25,30H,5-6,9-11,16-19H2,1H3/t23-,24+,25?/m0/s1
InChIKeyBSGHAEYAKFVOBP-ZXABPTRBSA-N
XLogP3.05
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70050759
1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one
CID 57232189
1-[(2R)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 67771359
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67771083
(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one
CID 142629278
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 67771360
benzyl (2S)-2-[(2S)-2-[1-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57257843
1-[2-[(4R)-4-[(1S)-1-hydroxypropyl]-1,3-thiazolidine-3-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 70344201
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 67771461
1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 70048630) is 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is COc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is BSGHAEYAKFVOBP-ZXABPTRBSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-33-21-12-14-22(15-13-21)34-19-25(30)23-9-5-18-29(23)27(32)24-10-6-17-28(24)26(31)16-11-20-7-3-2-4-8-20/h2-4,7-8,12-15,23-25,30H,5-6,9-11,16-19H2,1H3/t23-,24+,25?/m0/s1.
What are the key properties of 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 466.58 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 70048630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).