[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate

C18H27NO5 — CID 102072747

IUPAC[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C18H27NO5/c1-18(2,3)17(23)24-11-13-15(21)16(22)14(20)10-19(13)9-12-7-5-4-6-8-12/h4-8,13-16,20-22H,9-11H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyQVCLVOXXTFPGOD-KLHDSHLOSA-N
MW337.42 g/mol
LogP0.54
Rot. Bonds4

About [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102072747) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID102072747
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CN1Cc1ccccc1
InChIInChI=1S/C18H27NO5/c1-18(2,3)17(23)24-11-13-15(21)16(22)14(20)10-19(13)9-12-7-5-4-6-8-12/h4-8,13-16,20-22H,9-11H2,1-3H3/t13-,14-,15-,16-/m1/s1
InChIKeyQVCLVOXXTFPGOD-KLHDSHLOSA-N
XLogP0.54
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
2-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4,5-triol
CID 12852784
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
2-(hydroxymethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperidine-3,4,5-triol
CID 72966586
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[[4-(2-phenylethenyl)phenyl]methyl]piperidine-3,4,5-triol
CID 90944438
N-[(1R)-1-phenylethyl]-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]benzamide
CID 58612314
(2R,3S,4S,5S)-1-benzyl-2-(hydroxymethyl)-5-methoxypiperidine-3,4-diol
CID 10518569
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate (CID 102072747) is [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CN1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QVCLVOXXTFPGOD-KLHDSHLOSA-N. The full InChI is InChI=1S/C18H27NO5/c1-18(2,3)17(23)24-11-13-15(21)16(22)14(20)10-19(13)9-12-7-5-4-6-8-12/h4-8,13-16,20-22H,9-11H2,1-3H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 337.42 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-1-benzyl-3,4,5-trihydroxypiperidin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102072747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).