5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid

C21H22ClNO5 — CID 59578655

IUPAC5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC1(C)CCC1)C(=O)O
InChIInChI=1S/C21H22ClNO5/c1-11-15(13-5-7-14(22)8-6-13)16(12(2)23-17(11)19(24)25)18(20(26)27)28-21(3)9-4-10-21/h5-8,18H,4,9-10H2,1-3H3,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyLRJKYBXFONNOAY-SFHVURJKSA-N
MW403.86 g/mol
LogP4.80
Rot. Bonds6

About 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid

5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid (PubChem CID 59578655) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid
PubChem CID59578655
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC1(C)CCC1)C(=O)O
InChIInChI=1S/C21H22ClNO5/c1-11-15(13-5-7-14(22)8-6-13)16(12(2)23-17(11)19(24)25)18(20(26)27)28-21(3)9-4-10-21/h5-8,18H,4,9-10H2,1-3H3,(H,24,25)(H,26,27)/t18-/m0/s1
InChIKeyLRJKYBXFONNOAY-SFHVURJKSA-N
XLogP4.80
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid?
The IUPAC name of 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid (CID 59578655) is 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid is Cc1nc(C(=O)O)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC1(C)CCC1)C(=O)O.
What is the InChIKey of 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid?
The InChIKey is LRJKYBXFONNOAY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-11-15(13-5-7-14(22)8-6-13)16(12(2)23-17(11)19(24)25)18(20(26)27)28-21(3)9-4-10-21/h5-8,18H,4,9-10H2,1-3H3,(H,24,25)(H,26,27)/t18-/m0/s1.
What are the key properties of 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid?
5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid has a molecular weight of 403.86 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-carboxy-(1-methylcyclobutyl)oxymethyl]-4-(4-chlorophenyl)-3,6-dimethylpyridine-2-carboxylic acid is sourced from PubChem (CID 59578655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).