ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate

C29H41NO3 — CID 66926766

IUPACethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C1
InChIInChI=1S/C29H41NO3/c1-5-32-28(31)24-7-6-16-30(20-24)19-21-8-9-23-18-27(13-10-22(23)17-21)33-26-14-11-25(12-15-26)29(2,3)4/h8-10,13,17-18,24-26H,5-7,11-12,14-16,19-20H2,1-4H3/t24-,25?,26?/m1/s1
InChIKeySDRSWEXXFZNCBL-JDSVYEKJSA-N
MW451.65 g/mol
LogP6.60
Rot. Bonds6

About ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate

ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 66926766) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
PubChem CID66926766
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Nameethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C1
InChIInChI=1S/C29H41NO3/c1-5-32-28(31)24-7-6-16-30(20-24)19-21-8-9-23-18-27(13-10-22(23)17-21)33-26-14-11-25(12-15-26)29(2,3)4/h8-10,13,17-18,24-26H,5-7,11-12,14-16,19-20H2,1-4H3/t24-,25?,26?/m1/s1
InChIKeySDRSWEXXFZNCBL-JDSVYEKJSA-N
XLogP6.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
CID 159092343
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
ethyl (3R)-1-(1H-indazol-6-ylmethyl)piperidine-3-carboxylate
CID 124568084
[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-ethylpiperidin-4-yl] hydrogen carbonate
CID 122471514
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
1-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 70496927
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate (CID 66926766) is ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2ccc3cc(OC4CCC(C(C)(C)C)CC4)ccc3c2)C1.
What is the InChIKey of ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate?
The InChIKey is SDRSWEXXFZNCBL-JDSVYEKJSA-N. The full InChI is InChI=1S/C29H41NO3/c1-5-32-28(31)24-7-6-16-30(20-24)19-21-8-9-23-18-27(13-10-22(23)17-21)33-26-14-11-25(12-15-26)29(2,3)4/h8-10,13,17-18,24-26H,5-7,11-12,14-16,19-20H2,1-4H3/t24-,25?,26?/m1/s1.
What are the key properties of ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 451.65 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 66926766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).