cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H13ClN2O3 — CID 95389956

IUPACcis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ccc(Cl)nc2)[C@@H]1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-12(2)8(9(12)11(17)18)10(16)15-6-3-4-7(13)14-5-6/h3-5,8-9H,1-2H3,(H,15,16)(H,17,18)/t8-,9+/m0/s1
InChIKeyVWDWGFKEDWWTJE-DTWKUNHWSA-N
MW268.70 g/mol
LogP2.03
Rot. Bonds3

About cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95389956) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95389956
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Namecis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ccc(Cl)nc2)[C@@H]1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-12(2)8(9(12)11(17)18)10(16)15-6-3-4-7(13)14-5-6/h3-5,8-9H,1-2H3,(H,15,16)(H,17,18)/t8-,9+/m0/s1
InChIKeyVWDWGFKEDWWTJE-DTWKUNHWSA-N
XLogP2.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.03
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 cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95389956) is cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2ccc(Cl)nc2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is VWDWGFKEDWWTJE-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-12(2)8(9(12)11(17)18)10(16)15-6-3-4-7(13)14-5-6/h3-5,8-9H,1-2H3,(H,15,16)(H,17,18)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(6-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).