benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate

C27H27NO4 — CID 138978765

IUPACbenzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H](c2ccccc2)[C@H]2[C@@H](O)C[C@@]2(c2ccccc2)[C@H]1CO
InChIInChI=1S/C27H27NO4/c29-17-23-27(21-14-8-3-9-15-21)16-22(30)24(27)25(20-12-6-2-7-13-20)28(23)26(31)32-18-19-10-4-1-5-11-19/h1-15,22-25,29-30H,16-18H2/t22-,23+,24+,25-,27+/m0/s1
InChIKeyILESCZNUJSYLCZ-PETBULSVSA-N
MW429.52 g/mol
LogP4.06
Rot. Bonds5

About benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 138978765) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID138978765
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namebenzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H](c2ccccc2)[C@H]2[C@@H](O)C[C@@]2(c2ccccc2)[C@H]1CO
InChIInChI=1S/C27H27NO4/c29-17-23-27(21-14-8-3-9-15-21)16-22(30)24(27)25(20-12-6-2-7-13-20)28(23)26(31)32-18-19-10-4-1-5-11-19/h1-15,22-25,29-30H,16-18H2/t22-,23+,24+,25-,27+/m0/s1
InChIKeyILESCZNUJSYLCZ-PETBULSVSA-N
XLogP4.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-3-[(1R,2R,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 400576
rac-benzyl (2R,3R)-3-hydroxy-2-phenylpyrrolidine-1-carboxylate
CID 135005198
3-O-benzyl 2-O-methyl (1R,2S,4R,5S,6S)-6-hydroxy-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 138978981
benzyl (2R)-2-(hydroxymethyl)-2,3-diphenylpyrrolidine-1-carboxylate
CID 141505794
benzyl (2S,4R)-4-hydroxy-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxylate
CID 156548647
(1R,3S,4S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 169760725
(1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 169791697
benzyl (2R)-2-[hydroxy(phenyl)methyl]-2-phenylpyrrolidine-1-carboxylate
CID 175039922
tert-butyl (2S,3R,5R)-3-(hydroxymethyl)-2-methyl-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 176797370
(4R,5S)-3-[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10544774
(4R,5S)-4,5-diphenyl-3-[(3R,4R,5R)-4-(phenylmethoxymethyl)-1-oxaspiro[2.3]hexan-5-yl]-1,3-oxazolidin-2-one
CID 10599279
(4R,5S)-3-[(1R,2R)-3-methylidene-2-(phenylmethoxymethyl)cyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10646058

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 138978765) is benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1[C@@H](c2ccccc2)[C@H]2[C@@H](O)C[C@@]2(c2ccccc2)[C@H]1CO.
What is the InChIKey of benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is ILESCZNUJSYLCZ-PETBULSVSA-N. The full InChI is InChI=1S/C27H27NO4/c29-17-23-27(21-14-8-3-9-15-21)16-22(30)24(27)25(20-12-6-2-7-13-20)28(23)26(31)32-18-19-10-4-1-5-11-19/h1-15,22-25,29-30H,16-18H2/t22-,23+,24+,25-,27+/m0/s1.
What are the key properties of benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,4R,5S,6S)-6-hydroxy-2-(hydroxymethyl)-1,4-diphenyl-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 138978765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).