methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate

C16H19BrFNO2 — CID 166534618

IUPACmethyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(Br)cc(F)c32)CC1
InChIInChI=1S/C16H19BrFNO2/c1-21-16(20)10-4-6-19(7-5-10)14-3-2-11-8-12(17)9-13(18)15(11)14/h8-10,14H,2-7H2,1H3
InChIKeyRWXNRCUCMQUXEA-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.46
Rot. Bonds2

About methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate

methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate (PubChem CID 166534618) has the molecular formula C16H19BrFNO2 and a molecular weight of 356.24 g/mol. Its IUPAC name is methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate
PubChem CID166534618
Molecular FormulaC16H19BrFNO2
Molecular Weight356.24 g/mol
Exact Mass355.06
IUPAC Namemethyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(Br)cc(F)c32)CC1
InChIInChI=1S/C16H19BrFNO2/c1-21-16(20)10-4-6-19(7-5-10)14-3-2-11-8-12(17)9-13(18)15(11)14/h8-10,14H,2-7H2,1H3
InChIKeyRWXNRCUCMQUXEA-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate (CID 166534618) is methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate is COC(=O)C1CCN(C2CCc3cc(Br)cc(F)c32)CC1.
What is the InChIKey of methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate?
The InChIKey is RWXNRCUCMQUXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO2/c1-21-16(20)10-4-6-19(7-5-10)14-3-2-11-8-12(17)9-13(18)15(11)14/h8-10,14H,2-7H2,1H3.
What are the key properties of methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate?
methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate has a molecular weight of 356.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)piperidine-4-carboxylate is sourced from PubChem (CID 166534618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).