cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid

C10H9ClFNO3 — CID 167951536

IUPACcis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1COc1cnc(F)cc1Cl
InChIInChI=1S/C10H9ClFNO3/c11-7-2-9(12)13-3-8(7)16-4-5-1-6(5)10(14)15/h2-3,5-6H,1,4H2,(H,14,15)/t5-,6+/m0/s1
InChIKeyLSMGETAGWUUWQR-NTSWFWBYSA-N
MW245.64 g/mol
LogP1.97
Rot. Bonds4

About cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 167951536) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID167951536
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Namecis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1COc1cnc(F)cc1Cl
InChIInChI=1S/C10H9ClFNO3/c11-7-2-9(12)13-3-8(7)16-4-5-1-6(5)10(14)15/h2-3,5-6H,1,4H2,(H,14,15)/t5-,6+/m0/s1
InChIKeyLSMGETAGWUUWQR-NTSWFWBYSA-N
XLogP1.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid (CID 167951536) is cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1COc1cnc(F)cc1Cl.
What is the InChIKey of cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is LSMGETAGWUUWQR-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c11-7-2-9(12)13-3-8(7)16-4-5-1-6(5)10(14)15/h2-3,5-6H,1,4H2,(H,14,15)/t5-,6+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 245.64 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(4-chloro-6-fluoro-3-pyridinyl)oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167951536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).