1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H16Cl2N2O3 — CID 106982452

IUPAC1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2cnc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-8(2)14(13(20)21)3-4-18(7-14)12(19)9-5-10(15)11(16)17-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyVDIUBCXHLBBPLY-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.96
Rot. Bonds3

About 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982452) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982452
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2cnc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-8(2)14(13(20)21)3-4-18(7-14)12(19)9-5-10(15)11(16)17-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyVDIUBCXHLBBPLY-UHFFFAOYSA-N
XLogP2.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982519
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981522
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981601
1-(5,6-dichloropyridine-3-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 60637345
1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982809
(5,6-dichloro-3-pyridinyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900302
1-(3-ethyl-1-methylpyrazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982482
1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982531
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 115776496
1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982452) is 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)c2cnc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is VDIUBCXHLBBPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-8(2)14(13(20)21)3-4-18(7-14)12(19)9-5-10(15)11(16)17-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 331.20 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).