tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate

C20H27NO4 — CID 20775565

IUPACtert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
SMILESCOc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2occc2c1
InChIInChI=1S/C20H27NO4/c1-13-12-21(19(22)25-20(2,3)4)8-6-16(13)17-11-15(23-5)10-14-7-9-24-18(14)17/h7,9-11,13,16H,6,8,12H2,1-5H3/t13-,16+/m0/s1
InChIKeyUFNKHOXFPIPIPJ-XJKSGUPXSA-N
MW345.44 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate (PubChem CID 20775565) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
PubChem CID20775565
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
SMILESCOc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2occc2c1
InChIInChI=1S/C20H27NO4/c1-13-12-21(19(22)25-20(2,3)4)8-6-16(13)17-11-15(23-5)10-14-7-9-24-18(14)17/h7,9-11,13,16H,6,8,12H2,1-5H3/t13-,16+/m0/s1
InChIKeyUFNKHOXFPIPIPJ-XJKSGUPXSA-N
XLogP4.80
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate
CID 22495649
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
CID 145270458
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58006070
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate (CID 20775565) is tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate is COc1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2occc2c1.
What is the InChIKey of tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
The InChIKey is UFNKHOXFPIPIPJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H27NO4/c1-13-12-21(19(22)25-20(2,3)4)8-6-16(13)17-11-15(23-5)10-14-7-9-24-18(14)17/h7,9-11,13,16H,6,8,12H2,1-5H3/t13-,16+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(5-methoxy-1-benzofuran-7-yl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 20775565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).