3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C14H16ClN3O3 — CID 166772329

IUPAC3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1ccc(Cl)nc1NC(=O)C1CC2(C)CC2N1C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-7-3-4-10(15)16-11(7)17-12(19)8-5-14(2)6-9(14)18(8)13(20)21/h3-4,8-9H,5-6H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyPDNAQFXNRKDXJP-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.51
Rot. Bonds2

About 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 166772329) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID166772329
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1ccc(Cl)nc1NC(=O)C1CC2(C)CC2N1C(=O)O
InChIInChI=1S/C14H16ClN3O3/c1-7-3-4-10(15)16-11(7)17-12(19)8-5-14(2)6-9(14)18(8)13(20)21/h3-4,8-9H,5-6H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyPDNAQFXNRKDXJP-UHFFFAOYSA-N
XLogP2.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 166772329) is 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is Cc1ccc(Cl)nc1NC(=O)C1CC2(C)CC2N1C(=O)O.
What is the InChIKey of 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is PDNAQFXNRKDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-7-3-4-10(15)16-11(7)17-12(19)8-5-14(2)6-9(14)18(8)13(20)21/h3-4,8-9H,5-6H2,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 166772329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).