tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate

C18H27NO7 — CID 171659293

IUPACtert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)C(O)(O)CN(Cc2ccccc2)CC1(O)O
InChIInChI=1S/C18H27NO7/c1-15(2,3)26-14(20)9-16(21)17(22,23)11-19(12-18(16,24)25)10-13-7-5-4-6-8-13/h4-8,21-25H,9-12H2,1-3H3
InChIKeyXGAVONQMAJPKPZ-UHFFFAOYSA-N
MW369.41 g/mol
LogP-0.67
Rot. Bonds4

About tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate

tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate (PubChem CID 171659293) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
PubChem CID171659293
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Nametert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)C(O)(O)CN(Cc2ccccc2)CC1(O)O
InChIInChI=1S/C18H27NO7/c1-15(2,3)26-14(20)9-16(21)17(22,23)11-19(12-18(16,24)25)10-13-7-5-4-6-8-13/h4-8,21-25H,9-12H2,1-3H3
InChIKeyXGAVONQMAJPKPZ-UHFFFAOYSA-N
XLogP-0.67
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
CID 118621194
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311
tert-butyl 1-benzyl-3-(3-chlorophenyl)azetidine-3-carboxylate
CID 168835329
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate?
The IUPAC name of tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate (CID 171659293) is tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate is CC(C)(C)OC(=O)CC1(O)C(O)(O)CN(Cc2ccccc2)CC1(O)O.
What is the InChIKey of tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate?
The InChIKey is XGAVONQMAJPKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7/c1-15(2,3)26-14(20)9-16(21)17(22,23)11-19(12-18(16,24)25)10-13-7-5-4-6-8-13/h4-8,21-25H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate?
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate has a molecular weight of 369.41 g/mol, XLogP of -0.67, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate is sourced from PubChem (CID 171659293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).