benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate

C23H27NO6 — CID 42639035

IUPACbenzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C23H27NO6/c1-17(25)30-22-20(27-2)13-24(23(26)29-16-19-11-7-4-8-12-19)14-21(22)28-15-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeySOFZSBRITZKOEG-FSSWDIPSSA-N
MW413.47 g/mol
LogP3.17
Rot. Bonds7

About benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate

benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate (PubChem CID 42639035) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
PubChem CID42639035
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namebenzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C23H27NO6/c1-17(25)30-22-20(27-2)13-24(23(26)29-16-19-11-7-4-8-12-19)14-21(22)28-15-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeySOFZSBRITZKOEG-FSSWDIPSSA-N
XLogP3.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl 3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155356001
benzyl (3S,4S)-3-[3-(acetylsulfanylmethyl)phenoxy]-4-methoxypyrrolidine-1-carboxylate
CID 155355999

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate (CID 42639035) is benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate is CO[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is SOFZSBRITZKOEG-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H27NO6/c1-17(25)30-22-20(27-2)13-24(23(26)29-16-19-11-7-4-8-12-19)14-21(22)28-15-18-9-5-3-6-10-18/h3-12,20-22H,13-16H2,1-2H3/t20-,21+,22+/m1/s1.
What are the key properties of benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate?
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 42639035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).