ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate

C19H25BrFNO3 — CID 58950948

IUPACethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2(O)c3c(Br)ccc(F)c3CC2(C)C)CC1
InChIInChI=1S/C19H25BrFNO3/c1-4-25-17(23)22-9-7-12(8-10-22)19(24)16-13(11-18(19,2)3)15(21)6-5-14(16)20/h5-6,12,24H,4,7-11H2,1-3H3
InChIKeyDPZAWHHOUMBVKR-UHFFFAOYSA-N
MW414.32 g/mol
LogP4.23
Rot. Bonds2

About ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate

ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate (PubChem CID 58950948) has the molecular formula C19H25BrFNO3 and a molecular weight of 414.32 g/mol. Its IUPAC name is ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate
PubChem CID58950948
Molecular FormulaC19H25BrFNO3
Molecular Weight414.32 g/mol
Exact Mass413.10
IUPAC Nameethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C2(O)c3c(Br)ccc(F)c3CC2(C)C)CC1
InChIInChI=1S/C19H25BrFNO3/c1-4-25-17(23)22-9-7-12(8-10-22)19(24)16-13(11-18(19,2)3)15(21)6-5-14(16)20/h5-6,12,24H,4,7-11H2,1-3H3
InChIKeyDPZAWHHOUMBVKR-UHFFFAOYSA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate (CID 58950948) is ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C2(O)c3c(Br)ccc(F)c3CC2(C)C)CC1.
What is the InChIKey of ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate?
The InChIKey is DPZAWHHOUMBVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrFNO3/c1-4-25-17(23)22-9-7-12(8-10-22)19(24)16-13(11-18(19,2)3)15(21)6-5-14(16)20/h5-6,12,24H,4,7-11H2,1-3H3.
What are the key properties of ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate?
ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate has a molecular weight of 414.32 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-bromo-4-fluoro-1-hydroxy-2,2-dimethyl-3H-inden-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58950948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).