(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate

C17H22BrNO2 — CID 82805789

IUPAC(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1Br)C1CCC2CCCCC2N1
InChIInChI=1S/C17H22BrNO2/c18-14-7-3-1-6-13(14)11-21-17(20)16-10-9-12-5-2-4-8-15(12)19-16/h1,3,6-7,12,15-16,19H,2,4-5,8-11H2
InChIKeyCVBWWWBVIVEFTC-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.80
Rot. Bonds3

About (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate

(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate (PubChem CID 82805789) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
PubChem CID82805789
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1Br)C1CCC2CCCCC2N1
InChIInChI=1S/C17H22BrNO2/c18-14-7-3-1-6-13(14)11-21-17(20)16-10-9-12-5-2-4-8-15(12)19-16/h1,3,6-7,12,15-16,19H,2,4-5,8-11H2
InChIKeyCVBWWWBVIVEFTC-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280612
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
CID 82824678
1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469893
(2-bromophenyl)methyl 2-nitrocyclopropane-1-carboxylate
CID 55999297
N-(3-bromo-2-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 107625159
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl(1-benzofuran-2-yl)methanone
CID 114736885
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
CID 116585974
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469091
N-(4-bromophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471768

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate (CID 82805789) is (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate is O=C(OCc1ccccc1Br)C1CCC2CCCCC2N1.
What is the InChIKey of (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The InChIKey is CVBWWWBVIVEFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c18-14-7-3-1-6-13(14)11-21-17(20)16-10-9-12-5-2-4-8-15(12)19-16/h1,3,6-7,12,15-16,19H,2,4-5,8-11H2.
What are the key properties of (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate is sourced from PubChem (CID 82805789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).