tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate

C25H39ClN2O4 — CID 134434159

IUPACtert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate
SMILESCC(COc1ccc(C(=O)N(C)C)c(Cl)c1)CC(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H39ClN2O4/c1-17(16-31-20-8-9-21(22(26)15-20)23(29)27(6)7)14-18(2)19-10-12-28(13-11-19)24(30)32-25(3,4)5/h8-9,15,17-19H,10-14,16H2,1-7H3
InChIKeyBKRQFEHZGWVONA-UHFFFAOYSA-N
MW467.05 g/mol
LogP5.73
Rot. Bonds7

About tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate (PubChem CID 134434159) has the molecular formula C25H39ClN2O4 and a molecular weight of 467.05 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate
PubChem CID134434159
Molecular FormulaC25H39ClN2O4
Molecular Weight467.05 g/mol
Exact Mass466.26
IUPAC Nametert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate
SMILESCC(COc1ccc(C(=O)N(C)C)c(Cl)c1)CC(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H39ClN2O4/c1-17(16-31-20-8-9-21(22(26)15-20)23(29)27(6)7)14-18(2)19-10-12-28(13-11-19)24(30)32-25(3,4)5/h8-9,15,17-19H,10-14,16H2,1-7H3
InChIKeyBKRQFEHZGWVONA-UHFFFAOYSA-N
XLogP5.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide
CID 134427382
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-(5-hydroxy-4-methylpentan-2-yl)piperidine-1-carboxylate
CID 142325179
tert-butyl 4-[2-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]piperidine-1-carboxylate
CID 166030955
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
2-chloro-4-[(2R)-2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040033
2-chloro-4-[2-fluoro-4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155040032
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166030591
2-chloro-4-[1,1-difluoro-3-methyl-4-(1-methylpiperidin-4-yl)butoxy]-N,N-dimethylbenzamide
CID 134434114
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate (CID 134434159) is tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate is CC(COc1ccc(C(=O)N(C)C)c(Cl)c1)CC(C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate?
The InChIKey is BKRQFEHZGWVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN2O4/c1-17(16-31-20-8-9-21(22(26)15-20)23(29)27(6)7)14-18(2)19-10-12-28(13-11-19)24(30)32-25(3,4)5/h8-9,15,17-19H,10-14,16H2,1-7H3.
What are the key properties of tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate has a molecular weight of 467.05 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134434159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).