benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C31H35NO6 — CID 101491879

IUPACbenzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H35NO6/c1-23(34)17-18-27-29(36-20-24-11-5-2-6-12-24)30(37-21-25-13-7-3-8-14-25)28(19-33)32(27)31(35)38-22-26-15-9-4-10-16-26/h2-16,27-30,33H,17-22H2,1H3/t27-,28-,29-,30-/m1/s1
InChIKeyHBUUMWGVMRNCSA-SKKKGAJSSA-N
MW517.62 g/mol
LogP4.91
Rot. Bonds12

About benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 101491879) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID101491879
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Namebenzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C31H35NO6/c1-23(34)17-18-27-29(36-20-24-11-5-2-6-12-24)30(37-21-25-13-7-3-8-14-25)28(19-33)32(27)31(35)38-22-26-15-9-4-10-16-26/h2-16,27-30,33H,17-22H2,1H3/t27-,28-,29-,30-/m1/s1
InChIKeyHBUUMWGVMRNCSA-SKKKGAJSSA-N
XLogP4.91
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 59837887
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CID 98043315
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 101491879) is benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is CC(=O)CC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is HBUUMWGVMRNCSA-SKKKGAJSSA-N. The full InChI is InChI=1S/C31H35NO6/c1-23(34)17-18-27-29(36-20-24-11-5-2-6-12-24)30(37-21-25-13-7-3-8-14-25)28(19-33)32(27)31(35)38-22-26-15-9-4-10-16-26/h2-16,27-30,33H,17-22H2,1H3/t27-,28-,29-,30-/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(3-oxobutyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101491879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).