(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid

C26H34FNO4 — CID 135158391

IUPAC(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1C(=O)c1cc(C2CC2)c(OCCCC2CC3CCCC(C2)C3)cc1F
InChIInChI=1S/C26H34FNO4/c27-22-15-24(32-10-2-5-18-12-16-3-1-4-17(11-16)13-18)20(19-6-7-19)14-21(22)25(29)28-9-8-23(28)26(30)31/h14-19,23H,1-13H2,(H,30,31)/t16?,17?,18?,23-/m0/s1
InChIKeyJMMKESJFMCGQAV-CUQIMZJWSA-N
MW443.56 g/mol
LogP5.38
Rot. Bonds8

About (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid

(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid (PubChem CID 135158391) has the molecular formula C26H34FNO4 and a molecular weight of 443.56 g/mol. Its IUPAC name is (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid
PubChem CID135158391
Molecular FormulaC26H34FNO4
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1C(=O)c1cc(C2CC2)c(OCCCC2CC3CCCC(C2)C3)cc1F
InChIInChI=1S/C26H34FNO4/c27-22-15-24(32-10-2-5-18-12-16-3-1-4-17(11-16)13-18)20(19-6-7-19)14-21(22)25(29)28-9-8-23(28)26(30)31/h14-19,23H,1-13H2,(H,30,31)/t16?,17?,18?,23-/m0/s1
InChIKeyJMMKESJFMCGQAV-CUQIMZJWSA-N
XLogP5.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid (CID 135158391) is (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid is O=C(O)[C@@H]1CCN1C(=O)c1cc(C2CC2)c(OCCCC2CC3CCCC(C2)C3)cc1F.
What is the InChIKey of (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid?
The InChIKey is JMMKESJFMCGQAV-CUQIMZJWSA-N. The full InChI is InChI=1S/C26H34FNO4/c27-22-15-24(32-10-2-5-18-12-16-3-1-4-17(11-16)13-18)20(19-6-7-19)14-21(22)25(29)28-9-8-23(28)26(30)31/h14-19,23H,1-13H2,(H,30,31)/t16?,17?,18?,23-/m0/s1.
What are the key properties of (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid?
(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid has a molecular weight of 443.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 135158391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).