benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C26H32N2O6 — CID 70050759

IUPACbenzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H32N2O6/c1-32-20-11-13-21(14-12-20)33-18-24(29)22-9-5-15-27(22)25(30)23-10-6-16-28(23)26(31)34-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,22-24,29H,5-6,9-10,15-18H2,1H3/t22-,23+,24?/m0/s1
InChIKeyYUQORXXEOXDUEQ-XAGPSQNTSA-N
MW468.55 g/mol
LogP3.23
Rot. Bonds8

About benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 70050759) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID70050759
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Namebenzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H32N2O6/c1-32-20-11-13-21(14-12-20)33-18-24(29)22-9-5-15-27(22)25(30)23-10-6-16-28(23)26(31)34-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,22-24,29H,5-6,9-10,15-18H2,1H3/t22-,23+,24?/m0/s1
InChIKeyYUQORXXEOXDUEQ-XAGPSQNTSA-N
XLogP3.23
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[(2S)-2-[1-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 57257843
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048630
benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 22860055
1-adamantylmethyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67771083
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2S)-2-[(2S)-2-[2-(4-methoxyphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 56979710
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
benzyl (2R)-2-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 58697625
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70051616
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 70050759) is benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is COc1ccc(OCC(O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is YUQORXXEOXDUEQ-XAGPSQNTSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-32-20-11-13-21(14-12-20)33-18-24(29)22-9-5-15-27(22)25(30)23-10-6-16-28(23)26(31)34-17-19-7-3-2-4-8-19/h2-4,7-8,11-14,22-24,29H,5-6,9-10,15-18H2,1H3/t22-,23+,24?/m0/s1.
What are the key properties of benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70050759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).