(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide

C17H21BrN2O2 — CID 123688836

IUPAC(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCC1(C)[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(Br)cc1)[C@H]2C(N)=O
InChIInChI=1S/C17H21BrN2O2/c1-17(2)11-7-8-12(17)14(13(11)15(19)21)16(22)20-10-5-3-9(18)4-6-10/h3-6,11-14H,7-8H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13+,14-/m1/s1
InChIKeyCSOBOQQMOKSZGQ-ZOBORPQBSA-N
MW365.27 g/mol
LogP3.17
Rot. Bonds3

About (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide

(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide (PubChem CID 123688836) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
PubChem CID123688836
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
SMILESCC1(C)[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(Br)cc1)[C@H]2C(N)=O
InChIInChI=1S/C17H21BrN2O2/c1-17(2)11-7-8-12(17)14(13(11)15(19)21)16(22)20-10-5-3-9(18)4-6-10/h3-6,11-14H,7-8H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13+,14-/m1/s1
InChIKeyCSOBOQQMOKSZGQ-ZOBORPQBSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,3R,4S)-3-N-(4-iodophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 67996336
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CID 138655724
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-cyclopropylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495242
3-N-(4-bromophenyl)-1-tert-butylbicyclo[2.2.0]hexane-2,3-dicarboxamide
CID 123784150
(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67995859
7-[(4-bromoanilino)methyl]-8,8-dimethylbicyclo[3.2.1]octane-6-carboxamide
CID 123785300
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CID 130293886
(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 950516
N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide
CID 58580363
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
N-(4-bromophenyl)-2-methylpyrrolidine-3-carboxamide
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CID 16074

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide (CID 123688836) is (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide is CC1(C)[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(Br)cc1)[C@H]2C(N)=O.
What is the InChIKey of (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
The InChIKey is CSOBOQQMOKSZGQ-ZOBORPQBSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-17(2)11-7-8-12(17)14(13(11)15(19)21)16(22)20-10-5-3-9(18)4-6-10/h3-6,11-14H,7-8H2,1-2H3,(H2,19,21)(H,20,22)/t11-,12+,13+,14-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide?
(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide has a molecular weight of 365.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide is sourced from PubChem (CID 123688836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).