1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate

C32H37NO7 — CID 139255587

IUPAC1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H37NO7/c1-32(2,3)40-30(35)27-28(34)29(38-21-24-15-9-5-10-16-24)26(37-20-23-13-7-4-8-14-23)19-33(27)31(36)39-22-25-17-11-6-12-18-25/h4-18,26-29,34H,19-22H2,1-3H3/t26-,27+,28+,29+/m0/s1
InChIKeyWEXNBHNBMDKWTB-AMSOURPBSA-N
MW547.65 g/mol
LogP4.88
Rot. Bonds9

About 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate (PubChem CID 139255587) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate
PubChem CID139255587
Molecular FormulaC32H37NO7
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C32H37NO7/c1-32(2,3)40-30(35)27-28(34)29(38-21-24-15-9-5-10-16-24)26(37-20-23-13-7-4-8-14-23)19-33(27)31(36)39-22-25-17-11-6-12-18-25/h4-18,26-29,34H,19-22H2,1-3H3/t26-,27+,28+,29+/m0/s1
InChIKeyWEXNBHNBMDKWTB-AMSOURPBSA-N
XLogP4.88
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate (CID 139255587) is 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate?
The InChIKey is WEXNBHNBMDKWTB-AMSOURPBSA-N. The full InChI is InChI=1S/C32H37NO7/c1-32(2,3)40-30(35)27-28(34)29(38-21-24-15-9-5-10-16-24)26(37-20-23-13-7-4-8-14-23)19-33(27)31(36)39-22-25-17-11-6-12-18-25/h4-18,26-29,34H,19-22H2,1-3H3/t26-,27+,28+,29+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate has a molecular weight of 547.65 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2R,3R,4S,5S)-3-hydroxy-4,5-bis(phenylmethoxy)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 139255587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).