tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate

C18H26N2O6 — CID 163407431

IUPACtert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCOc1nccc(OCC2(CO)CN(C(=O)OC(C)(C)C)C2)c1C(C)=O
InChIInChI=1S/C18H26N2O6/c1-12(22)14-13(6-7-19-15(14)24-5)25-11-18(10-21)8-20(9-18)16(23)26-17(2,3)4/h6-7,21H,8-11H2,1-5H3
InChIKeyQQQJKLKKOUJYMN-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.90
Rot. Bonds6

About tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate

tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 163407431) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID163407431
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nametert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCOc1nccc(OCC2(CO)CN(C(=O)OC(C)(C)C)C2)c1C(C)=O
InChIInChI=1S/C18H26N2O6/c1-12(22)14-13(6-7-19-15(14)24-5)25-11-18(10-21)8-20(9-18)16(23)26-17(2,3)4/h6-7,21H,8-11H2,1-5H3
InChIKeyQQQJKLKKOUJYMN-UHFFFAOYSA-N
XLogP1.90
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[3-(3-amino-1H-pyrazol-5-yl)-2-methoxy-4-pyridinyl]oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate
CID 164938344
tert-butyl N-[(1S,3R)-3-[(3-acetyl-2-methoxy-4-pyridinyl)oxy]cyclopentyl]carbamate
CID 170602428
[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridinyl]boronic acid
CID 175662927
tert-butyl 3-fluoro-3-[(2-methoxy-4-methyl-3-pyridinyl)methylcarbamoyloxymethyl]azetidine-1-carboxylate
CID 166392853
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl 3-(4-methoxyquinazolin-6-yl)-3-methylazetidine-1-carboxylate
CID 166539273
tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)-3-methoxyazetidine-1-carboxylate
CID 164596786
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid
CID 170343077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate (CID 163407431) is tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate is COc1nccc(OCC2(CO)CN(C(=O)OC(C)(C)C)C2)c1C(C)=O.
What is the InChIKey of tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is QQQJKLKKOUJYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-12(22)14-13(6-7-19-15(14)24-5)25-11-18(10-21)8-20(9-18)16(23)26-17(2,3)4/h6-7,21H,8-11H2,1-5H3.
What are the key properties of tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate?
tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-acetyl-2-methoxy-4-pyridinyl)oxymethyl]-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 163407431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).