3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid

C26H35NO3 — CID 70498486

IUPAC3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1)C1CC(C(=O)O)C1
InChIInChI=1S/C26H35NO3/c1-26(2,3)20-7-11-23(12-8-20)30-24-10-6-17-13-21(9-5-18(17)16-24)27(4)22-14-19(15-22)25(28)29/h5-6,9-10,13,16,19-20,22-23H,7-8,11-12,14-15H2,1-4H3,(H,28,29)
InChIKeyUUASVMVQWYVGKS-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.12
Rot. Bonds5

About 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid

3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid (PubChem CID 70498486) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid
PubChem CID70498486
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1)C1CC(C(=O)O)C1
InChIInChI=1S/C26H35NO3/c1-26(2,3)20-7-11-23(12-8-20)30-24-10-6-17-13-21(9-5-18(17)16-24)27(4)22-14-19(15-22)25(28)29/h5-6,9-10,13,16,19-20,22-23H,7-8,11-12,14-15H2,1-4H3,(H,28,29)
InChIKeyUUASVMVQWYVGKS-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid (CID 70498486) is 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid is CN(c1ccc2cc(OC3CCC(C(C)(C)C)CC3)ccc2c1)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is UUASVMVQWYVGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-26(2,3)20-7-11-23(12-8-20)30-24-10-6-17-13-21(9-5-18(17)16-24)27(4)22-14-19(15-22)25(28)29/h5-6,9-10,13,16,19-20,22-23H,7-8,11-12,14-15H2,1-4H3,(H,28,29).
What are the key properties of 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid?
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 409.57 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]-methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70498486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).