tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate

C19H24BrNO3 — CID 118863986

IUPACtert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=Cc3cc(Br)ccc3OC2)CC1
InChIInChI=1S/C19H24BrNO3/c1-19(2,3)24-18(22)21-8-6-13(7-9-21)15-10-14-11-16(20)4-5-17(14)23-12-15/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyIQHNOZRFOCRWTP-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.87
Rot. Bonds1

About tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate

tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate (PubChem CID 118863986) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
PubChem CID118863986
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Nametert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=Cc3cc(Br)ccc3OC2)CC1
InChIInChI=1S/C19H24BrNO3/c1-19(2,3)24-18(22)21-8-6-13(7-9-21)15-10-14-11-16(20)4-5-17(14)23-12-15/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyIQHNOZRFOCRWTP-UHFFFAOYSA-N
XLogP4.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
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tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
(1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
CID 160994534
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
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tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 5-bromospiro[indene-1,4'-piperidine]-1'-carboxylate
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(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029938
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate (CID 118863986) is tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2=Cc3cc(Br)ccc3OC2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate?
The InChIKey is IQHNOZRFOCRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-19(2,3)24-18(22)21-8-6-13(7-9-21)15-10-14-11-16(20)4-5-17(14)23-12-15/h4-5,10-11,13H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 118863986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).