benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C20H23NO5 — CID 11089614

IUPACbenzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5/c1-25-16-9-7-14(8-10-16)11-17-19(23)18(22)12-21(17)20(24)26-13-15-5-3-2-4-6-15/h2-10,17-19,22-23H,11-13H2,1H3/t17-,18+,19+/m1/s1
InChIKeyQAKQWEKHJPVLSU-QYZOEREBSA-N
MW357.41 g/mol
LogP1.98
Rot. Bonds5

About benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 11089614) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID11089614
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namebenzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5/c1-25-16-9-7-14(8-10-16)11-17-19(23)18(22)12-21(17)20(24)26-13-15-5-3-2-4-6-15/h2-10,17-19,22-23H,11-13H2,1H3/t17-,18+,19+/m1/s1
InChIKeyQAKQWEKHJPVLSU-QYZOEREBSA-N
XLogP1.98
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Anisomycin
CID 253602
D-xylo-Pentitol, 1,4,5-trideoxy-1,4-imino-5-(4-methoxyphenyl)-, 3-acetate
CID 2199
Anisomycin, (+)-
CID 31549
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one
CID 462346
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 463287
[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 6604369
Tocris-1290
CID 6604848
1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidin-3-ol
CID 18678235
(2R)-3-[(2R,6S)-2,6-bis[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]propane-1,2-diol
CID 49778923
Ethyl 4-(3-([1,1'-biphenyl]-4-yloxy)-2-hydroxypropyl)piperazine-1-carboxylate hydrochloride
CID 2939648
(R)-3-((4''-methoxybiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591747
(R)-3-((4''-ethoxybiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591770

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 11089614) is benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QAKQWEKHJPVLSU-QYZOEREBSA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-16-9-7-14(8-10-16)11-17-19(23)18(22)12-21(17)20(24)26-13-15-5-3-2-4-6-15/h2-10,17-19,22-23H,11-13H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11089614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).