1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid

C18H23NO3 — CID 120550966

IUPAC1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CC2(C(=O)O)CCC2)c2ccccc21
InChIInChI=1S/C18H23NO3/c1-12-7-8-15(14-6-3-2-5-13(12)14)19-16(20)11-18(17(21)22)9-4-10-18/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyUPXOSUKXIZYQPR-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.39
Rot. Bonds4

About 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 120550966) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID120550966
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CC2(C(=O)O)CCC2)c2ccccc21
InChIInChI=1S/C18H23NO3/c1-12-7-8-15(14-6-3-2-5-13(12)14)19-16(20)11-18(17(21)22)9-4-10-18/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyUPXOSUKXIZYQPR-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 120550966) is 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid is CC1CCC(NC(=O)CC2(C(=O)O)CCC2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is UPXOSUKXIZYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-7-8-15(14-6-3-2-5-13(12)14)19-16(20)11-18(17(21)22)9-4-10-18/h2-3,5-6,12,15H,4,7-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120550966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).