ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate

C31H37NO6 — CID 11364389

IUPACethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1O
InChIInChI=1S/C31H37NO6/c1-2-36-29(33)19-18-27-30(37-21-25-14-8-4-9-15-25)31(38-22-26-16-10-5-11-17-26)28(32(27)34)23-35-20-24-12-6-3-7-13-24/h3-17,27-28,30-31,34H,2,18-23H2,1H3/t27-,28-,30-,31-/m1/s1
InChIKeyQYKCYTZUOZFZDG-ZSLXANFHSA-N
MW519.64 g/mol
LogP5.16
Rot. Bonds14

About ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate

ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate (PubChem CID 11364389) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
PubChem CID11364389
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Nameethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1O
InChIInChI=1S/C31H37NO6/c1-2-36-29(33)19-18-27-30(37-21-25-14-8-4-9-15-25)31(38-22-26-16-10-5-11-17-26)28(32(27)34)23-35-20-24-12-6-3-7-13-24/h3-17,27-28,30-31,34H,2,18-23H2,1H3/t27-,28-,30-,31-/m1/s1
InChIKeyQYKCYTZUOZFZDG-ZSLXANFHSA-N
XLogP5.16
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5S)-1-hydroxy-2-(2-methylprop-2-enyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 122363134
ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
CID 100966203
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2S,6S)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 101028101
methyl (E,3R)-3-[(2S,3S,4S,5S)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]hex-4-enoate
CID 71764043
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
dimethyl (2R,3S,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101233498
ethyl 2-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]acetate
CID 142688383
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
ethyl (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
dimethyl (2R,3R,3aR,4R,5R,6R)-4-(methoxymethoxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101207863

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate (CID 11364389) is ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate is CCOC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1O.
What is the InChIKey of ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate?
The InChIKey is QYKCYTZUOZFZDG-ZSLXANFHSA-N. The full InChI is InChI=1S/C31H37NO6/c1-2-36-29(33)19-18-27-30(37-21-25-14-8-4-9-15-25)31(38-22-26-16-10-5-11-17-26)28(32(27)34)23-35-20-24-12-6-3-7-13-24/h3-17,27-28,30-31,34H,2,18-23H2,1H3/t27-,28-,30-,31-/m1/s1.
What are the key properties of ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate?
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate has a molecular weight of 519.64 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 11364389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).