tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate

C24H37ClN2O4 — CID 152838496

IUPACtert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
SMILESC[C@H](CCCC1CCN(C(=O)OC(C)(C)C)CC1)Oc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C24H37ClN2O4/c1-17(30-19-10-11-20(21(25)16-19)22(28)26(5)6)8-7-9-18-12-14-27(15-13-18)23(29)31-24(2,3)4/h10-11,16-18H,7-9,12-15H2,1-6H3/t17-/m1/s1
InChIKeySYENJGAGLRQJNO-QGZVFWFLSA-N
MW453.02 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate

tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate (PubChem CID 152838496) has the molecular formula C24H37ClN2O4 and a molecular weight of 453.02 g/mol. Its IUPAC name is tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
PubChem CID152838496
Molecular FormulaC24H37ClN2O4
Molecular Weight453.02 g/mol
Exact Mass452.24
IUPAC Nametert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
SMILESC[C@H](CCCC1CCN(C(=O)OC(C)(C)C)CC1)Oc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C24H37ClN2O4/c1-17(30-19-10-11-20(21(25)16-19)22(28)26(5)6)8-7-9-18-12-14-27(15-13-18)23(29)31-24(2,3)4/h10-11,16-18H,7-9,12-15H2,1-6H3/t17-/m1/s1
InChIKeySYENJGAGLRQJNO-QGZVFWFLSA-N
XLogP5.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate
CID 134434159
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
CID 154017618
tert-butyl 4-[2-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]piperidine-1-carboxylate
CID 166030955
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
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
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate (CID 152838496) is tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate is C[C@H](CCCC1CCN(C(=O)OC(C)(C)C)CC1)Oc1ccc(C(=O)N(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate?
The InChIKey is SYENJGAGLRQJNO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H37ClN2O4/c1-17(30-19-10-11-20(21(25)16-19)22(28)26(5)6)8-7-9-18-12-14-27(15-13-18)23(29)31-24(2,3)4/h10-11,16-18H,7-9,12-15H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate?
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate has a molecular weight of 453.02 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 152838496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).