tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate

C25H32BrClN2O2 — CID 142119446

IUPACtert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC1=CC=CNC1C(c1ccc(Cl)cc1/C=C/Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H32BrClN2O2/c1-17-6-5-13-28-23(17)22(21-8-7-20(27)16-19(21)9-12-26)18-10-14-29(15-11-18)24(30)31-25(2,3)4/h5-9,12-13,16,18,22-23,28H,10-11,14-15H2,1-4H3/b12-9+
InChIKeyHHZGADHHJJHOCQ-FMIVXFBMSA-N
MW507.90 g/mol
LogP6.87
Rot. Bonds4

About tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 142119446) has the molecular formula C25H32BrClN2O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate
PubChem CID142119446
Molecular FormulaC25H32BrClN2O2
Molecular Weight507.90 g/mol
Exact Mass506.13
IUPAC Nametert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate
SMILESCC1=CC=CNC1C(c1ccc(Cl)cc1/C=C/Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H32BrClN2O2/c1-17-6-5-13-28-23(17)22(21-8-7-20(27)16-19(21)9-12-26)18-10-14-29(15-11-18)24(30)31-25(2,3)4/h5-9,12-13,16,18,22-23,28H,10-11,14-15H2,1-4H3/b12-9+
InChIKeyHHZGADHHJJHOCQ-FMIVXFBMSA-N
XLogP6.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.90
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 142119200
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CID 142119693
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tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
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CID 58222053
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
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CID 69344572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate (CID 142119446) is tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate is CC1=CC=CNC1C(c1ccc(Cl)cc1/C=C/Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is HHZGADHHJJHOCQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H32BrClN2O2/c1-17-6-5-13-28-23(17)22(21-8-7-20(27)16-19(21)9-12-26)18-10-14-29(15-11-18)24(30)31-25(2,3)4/h5-9,12-13,16,18,22-23,28H,10-11,14-15H2,1-4H3/b12-9+.
What are the key properties of tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 507.90 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142119446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).