1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid

C20H27NO3 — CID 54012968

IUPAC1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid
SMILESCOC12CCC(c3ccc(N(C)C4(C(=O)O)CC4)cc3)(CC1)CC2
InChIInChI=1S/C20H27NO3/c1-21(20(13-14-20)17(22)23)16-5-3-15(4-6-16)18-7-10-19(24-2,11-8-18)12-9-18/h3-6H,7-14H2,1-2H3,(H,22,23)
InChIKeyKTRCXLGABDHWFQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid

1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid (PubChem CID 54012968) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid
PubChem CID54012968
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid
SMILESCOC12CCC(c3ccc(N(C)C4(C(=O)O)CC4)cc3)(CC1)CC2
InChIInChI=1S/C20H27NO3/c1-21(20(13-14-20)17(22)23)16-5-3-15(4-6-16)18-7-10-19(24-2,11-8-18)12-9-18/h3-6H,7-14H2,1-2H3,(H,22,23)
InChIKeyKTRCXLGABDHWFQ-UHFFFAOYSA-N
XLogP3.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid (CID 54012968) is 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid is COC12CCC(c3ccc(N(C)C4(C(=O)O)CC4)cc3)(CC1)CC2.
What is the InChIKey of 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid?
The InChIKey is KTRCXLGABDHWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-21(20(13-14-20)17(22)23)16-5-3-15(4-6-16)18-7-10-19(24-2,11-8-18)12-9-18/h3-6H,7-14H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid?
1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-1-bicyclo[2.2.2]octanyl)-N-methylanilino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54012968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).