2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid

C15H17ClFNO5 — CID 166289871

IUPAC2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)c(C(=O)NCC2(F)CC(CO)C2)c1
InChIInChI=1S/C15H17ClFNO5/c1-23-9-2-10(12(16)11(3-9)14(21)22)13(20)18-7-15(17)4-8(5-15)6-19/h2-3,8,19H,4-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyUMRKSHNRVKVCIO-UHFFFAOYSA-N
MW345.75 g/mol
LogP1.89
Rot. Bonds6

About 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid

2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid (PubChem CID 166289871) has the molecular formula C15H17ClFNO5 and a molecular weight of 345.75 g/mol. Its IUPAC name is 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid
PubChem CID166289871
Molecular FormulaC15H17ClFNO5
Molecular Weight345.75 g/mol
Exact Mass345.08
IUPAC Name2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)c(C(=O)NCC2(F)CC(CO)C2)c1
InChIInChI=1S/C15H17ClFNO5/c1-23-9-2-10(12(16)11(3-9)14(21)22)13(20)18-7-15(17)4-8(5-15)6-19/h2-3,8,19H,4-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyUMRKSHNRVKVCIO-UHFFFAOYSA-N
XLogP1.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid?
The IUPAC name of 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid (CID 166289871) is 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(Cl)c(C(=O)NCC2(F)CC(CO)C2)c1.
What is the InChIKey of 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid?
The InChIKey is UMRKSHNRVKVCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO5/c1-23-9-2-10(12(16)11(3-9)14(21)22)13(20)18-7-15(17)4-8(5-15)6-19/h2-3,8,19H,4-7H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid?
2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid has a molecular weight of 345.75 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid is sourced from PubChem (CID 166289871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).