2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid

C18H21NO3 — CID 120699144

IUPAC2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)cc(C2=CCN(C(=O)C3CC3C(=O)O)CC2)c1
InChIInChI=1S/C18H21NO3/c1-11-7-12(2)9-14(8-11)13-3-5-19(6-4-13)17(20)15-10-16(15)18(21)22/h3,7-9,15-16H,4-6,10H2,1-2H3,(H,21,22)
InChIKeyMGULNFYOHWJBPR-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.64
Rot. Bonds3

About 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 120699144) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID120699144
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)cc(C2=CCN(C(=O)C3CC3C(=O)O)CC2)c1
InChIInChI=1S/C18H21NO3/c1-11-7-12(2)9-14(8-11)13-3-5-19(6-4-13)17(20)15-10-16(15)18(21)22/h3,7-9,15-16H,4-6,10H2,1-2H3,(H,21,22)
InChIKeyMGULNFYOHWJBPR-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 120699144) is 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1cc(C)cc(C2=CCN(C(=O)C3CC3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is MGULNFYOHWJBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11-7-12(2)9-14(8-11)13-3-5-19(6-4-13)17(20)15-10-16(15)18(21)22/h3,7-9,15-16H,4-6,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120699144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).