(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid

C17H18ClNO2 — CID 176690697

IUPAC(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc([C@@H](C)CC(=O)O)c1
InChIInChI=1S/C17H18ClNO2/c1-10-5-4-6-11(2)17(10)13-8-14(19-15(18)9-13)12(3)7-16(20)21/h4-6,8-9,12H,7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyHZEIYCOTDMIPPI-LBPRGKRZSA-N
MW303.79 g/mol
LogP4.60
Rot. Bonds4

About (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid

(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid (PubChem CID 176690697) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid
PubChem CID176690697
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid
SMILESCc1cccc(C)c1-c1cc(Cl)nc([C@@H](C)CC(=O)O)c1
InChIInChI=1S/C17H18ClNO2/c1-10-5-4-6-11(2)17(10)13-8-14(19-15(18)9-13)12(3)7-16(20)21/h4-6,8-9,12H,7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyHZEIYCOTDMIPPI-LBPRGKRZSA-N
XLogP4.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid?
The IUPAC name of (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid (CID 176690697) is (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid.
What is the SMILES notation for (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid?
The canonical SMILES for (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid is Cc1cccc(C)c1-c1cc(Cl)nc([C@@H](C)CC(=O)O)c1.
What is the InChIKey of (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid?
The InChIKey is HZEIYCOTDMIPPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-10-5-4-6-11(2)17(10)13-8-14(19-15(18)9-13)12(3)7-16(20)21/h4-6,8-9,12H,7H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid?
(3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid has a molecular weight of 303.79 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-chloro-4-(2,6-dimethylphenyl)-2-pyridinyl]butanoic acid is sourced from PubChem (CID 176690697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).