methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate

C27H33NO6 — CID 11167246

IUPACmethyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate
SMILESCOC(=O)[C@@H]([C@@H]1CC[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C27H33NO6/c1-31-27(30)26(23-14-15-25(29)34-23)22-13-12-21(28-22)24(33-17-20-10-6-3-7-11-20)18-32-16-19-8-4-2-5-9-19/h2-11,21-24,26,28H,12-18H2,1H3/t21-,22-,23-,24+,26-/m0/s1
InChIKeyRRDXGMKLPYGTHK-LSHRBJLDSA-N
MW467.56 g/mol
LogP3.40
Rot. Bonds11

About methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate

methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate (PubChem CID 11167246) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate
PubChem CID11167246
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Namemethyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate
SMILESCOC(=O)[C@@H]([C@@H]1CC[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C27H33NO6/c1-31-27(30)26(23-14-15-25(29)34-23)22-13-12-21(28-22)24(33-17-20-10-6-3-7-11-20)18-32-16-19-8-4-2-5-9-19/h2-11,21-24,26,28H,12-18H2,1H3/t21-,22-,23-,24+,26-/m0/s1
InChIKeyRRDXGMKLPYGTHK-LSHRBJLDSA-N
XLogP3.40
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate with MolForge

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Related Compounds

sodium;benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetate
CID 89824439
trans-benzyl (1S,2R)-2-phenyl-1-[(3R)-4,4,4-trifluoro-3-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-2-oxobutyl]cyclopropane-1-carboxylate
CID 158243292
(1S,2S,6R,9S)-9-[(1S)-1,2-bis(phenylmethoxy)ethyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101221979
(1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 139075329
methyl (1S,2S,3S,5R)-2-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 165363464
benzyl N-[(1S)-1-[(2S,4R)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 10894270
benzyl N-[(1S)-1-[(2S,4S)-4-(methoxymethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 11079495
(3R,4S)-4-hydroxy-5-(2-phenylmethoxyethyl)-3-[(2R)-piperidin-2-yl]oxolan-2-one
CID 11415923
Methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
methyl (1R,2R,3S,4S)-3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330863
N-(2-oxo-5-octyl-3-tetrahydrofuranyl)-L-alanine benzyl ester
CID 14819130
benzyl (2S)-2-[(5-butyl-2-oxooxolan-3-yl)amino]propanoate
CID 14819257

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate (CID 11167246) is methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate is COC(=O)[C@@H]([C@@H]1CC[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1)[C@@H]1CCC(=O)O1.
What is the InChIKey of methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate?
The InChIKey is RRDXGMKLPYGTHK-LSHRBJLDSA-N. The full InChI is InChI=1S/C27H33NO6/c1-31-27(30)26(23-14-15-25(29)34-23)22-13-12-21(28-22)24(33-17-20-10-6-3-7-11-20)18-32-16-19-8-4-2-5-9-19/h2-11,21-24,26,28H,12-18H2,1H3/t21-,22-,23-,24+,26-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate?
methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate has a molecular weight of 467.56 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]pyrrolidin-2-yl]-2-[(2S)-5-oxooxolan-2-yl]acetate is sourced from PubChem (CID 11167246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).