benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate

C19H25NO7 — CID 11530984

IUPACbenzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)C(O)C(C)(C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO7/c1-12(21)26-15-10-20(17(23)19(3,4)16(15)27-13(2)22)18(24)25-11-14-8-6-5-7-9-14/h5-9,15-17,23H,10-11H2,1-4H3/t15-,16+,17?/m0/s1
InChIKeyBAAYPMMHFNRYJM-RTKIROINSA-N
MW379.41 g/mol
LogP1.85
Rot. Bonds4

About benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate

benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 11530984) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
PubChem CID11530984
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Namebenzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)C(O)C(C)(C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO7/c1-12(21)26-15-10-20(17(23)19(3,4)16(15)27-13(2)22)18(24)25-11-14-8-6-5-7-9-14/h5-9,15-17,23H,10-11H2,1-4H3/t15-,16+,17?/m0/s1
InChIKeyBAAYPMMHFNRYJM-RTKIROINSA-N
XLogP1.85
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl (2R,4aR,7S,8R,8aR)-7-acetyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 15170697
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
CID 101195349
benzyl 4-acetyloxypyrazolidine-1-carboxylate
CID 71102749
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate
CID 10621344
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021266
benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 174471798
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate (CID 11530984) is benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate is CC(=O)O[C@H]1CN(C(=O)OCc2ccccc2)C(O)C(C)(C)[C@@H]1OC(C)=O.
What is the InChIKey of benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is BAAYPMMHFNRYJM-RTKIROINSA-N. The full InChI is InChI=1S/C19H25NO7/c1-12(21)26-15-10-20(17(23)19(3,4)16(15)27-13(2)22)18(24)25-11-14-8-6-5-7-9-14/h5-9,15-17,23H,10-11H2,1-4H3/t15-,16+,17?/m0/s1.
What are the key properties of benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate?
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 11530984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).