tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide

C29H41BrN2O11 — CID 71314343

IUPACtert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide
SMILESCC(=O)OC[C@H]1OC([n+]2cccc(C3CCCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[Br-]
InChIInChI=1S/C29H41N2O11.BrH/c1-17(32)37-16-23-24(38-18(2)33)25(39-19(3)34)26(40-20(4)35)27(41-23)30-13-10-11-21(15-30)22-12-8-9-14-31(22)28(36)42-29(5,6)7;/h10-11,13,15,22-27H,8-9,12,14,16H2,1-7H3;1H/q+1;/p-1/t22?,23-,24-,25+,26-,27?;/m1./s1
InChIKeyHFCNMSATWGOWHM-LQLADCSOSA-M
MW673.55 g/mol
LogP-0.30
Rot. Bonds7

About tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide

tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide (PubChem CID 71314343) has the molecular formula C29H41BrN2O11 and a molecular weight of 673.55 g/mol. Its IUPAC name is tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide.

Molecular Properties

Compound Nametert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide
PubChem CID71314343
Molecular FormulaC29H41BrN2O11
Molecular Weight673.55 g/mol
Exact Mass672.19
IUPAC Nametert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide
SMILESCC(=O)OC[C@H]1OC([n+]2cccc(C3CCCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[Br-]
InChIInChI=1S/C29H41N2O11.BrH/c1-17(32)37-16-23-24(38-18(2)33)25(39-19(3)34)26(40-20(4)35)27(41-23)30-13-10-11-21(15-30)22-12-8-9-14-31(22)28(36)42-29(5,6)7;/h10-11,13,15,22-27H,8-9,12,14,16H2,1-7H3;1H/q+1;/p-1/t22?,23-,24-,25+,26-,27?;/m1./s1
InChIKeyHFCNMSATWGOWHM-LQLADCSOSA-M
XLogP-0.30
TPSA147.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.55
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 169439502
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
[4-[(E)-2-[3,5-bis[[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenyl] 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 130443285
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-[4-(2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 167116939
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate
CID 87897419
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide?
The IUPAC name of tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide (CID 71314343) is tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide.
What is the SMILES notation for tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide?
The canonical SMILES for tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide is CC(=O)OC[C@H]1OC([n+]2cccc(C3CCCCN3C(=O)OC(C)(C)C)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.[Br-].
What is the InChIKey of tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide?
The InChIKey is HFCNMSATWGOWHM-LQLADCSOSA-M. The full InChI is InChI=1S/C29H41N2O11.BrH/c1-17(32)37-16-23-24(38-18(2)33)25(39-19(3)34)26(40-20(4)35)27(41-23)30-13-10-11-21(15-30)22-12-8-9-14-31(22)28(36)42-29(5,6)7;/h10-11,13,15,22-27H,8-9,12,14,16H2,1-7H3;1H/q+1;/p-1/t22?,23-,24-,25+,26-,27?;/m1./s1.
What are the key properties of tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide?
tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide has a molecular weight of 673.55 g/mol, XLogP of -0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]piperidine-1-carboxylate bromide is sourced from PubChem (CID 71314343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).