ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate

C21H26BrNO4 — CID 92503993

IUPACethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1
InChIInChI=1S/C21H26BrNO4/c1-2-26-21(25)15-7-9-23(10-8-15)13-19(24)14-27-20-6-4-16-11-18(22)5-3-17(16)12-20/h3-6,11-12,15,19,24H,2,7-10,13-14H2,1H3/t19-/m0/s1
InChIKeyAQDFFXPXIYYFSL-IBGZPJMESA-N
MW436.35 g/mol
LogP3.62
Rot. Bonds7

About ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate

ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate (PubChem CID 92503993) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
PubChem CID92503993
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Nameethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1
InChIInChI=1S/C21H26BrNO4/c1-2-26-21(25)15-7-9-23(10-8-15)13-19(24)14-27-20-6-4-16-11-18(22)5-3-17(16)12-20/h3-6,11-12,15,19,24H,2,7-10,13-14H2,1H3/t19-/m0/s1
InChIKeyAQDFFXPXIYYFSL-IBGZPJMESA-N
XLogP3.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-hydroxy-3-(4-nitrophenoxy)propyl]piperidine-4-carboxylate
CID 3409235
ethyl 1-[2-hydroxy-3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidine-4-carboxylate
CID 3357686
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
1-(6-bromonaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2949531
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
2-[4-[3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperazin-1-yl]phenol
CID 132522010
ethyl 1-[(2S)-2-hydroxy-3-[(1S)-1-phenylpropoxy]propyl]piperidine-4-carboxylate
CID 7025209
ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
CID 7187794
(2R)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1289089
ethyl 1-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperidine-4-carboxylate chloride
CID 53352733
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate (CID 92503993) is ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C[C@H](O)COc2ccc3cc(Br)ccc3c2)CC1.
What is the InChIKey of ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate?
The InChIKey is AQDFFXPXIYYFSL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-2-26-21(25)15-7-9-23(10-8-15)13-19(24)14-27-20-6-4-16-11-18(22)5-3-17(16)12-20/h3-6,11-12,15,19,24H,2,7-10,13-14H2,1H3/t19-/m0/s1.
What are the key properties of ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate has a molecular weight of 436.35 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 92503993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).