(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid

C23H22FNO3 — CID 118882065

IUPAC(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)CCC(c2ccc3oc(C4CC4)nc3c2)C1
InChIInChI=1S/C23H22FNO3/c1-13-17(3-2-4-18(13)24)23(22(26)27)10-9-16(12-23)15-7-8-20-19(11-15)25-21(28-20)14-5-6-14/h2-4,7-8,11,14,16H,5-6,9-10,12H2,1H3,(H,26,27)/t16?,23-/m0/s1
InChIKeyAGENATWRVVVQSQ-KESSSICBSA-N
MW379.43 g/mol
LogP5.44
Rot. Bonds4

About (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid

(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 118882065) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid
PubChem CID118882065
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1c(F)cccc1[C@]1(C(=O)O)CCC(c2ccc3oc(C4CC4)nc3c2)C1
InChIInChI=1S/C23H22FNO3/c1-13-17(3-2-4-18(13)24)23(22(26)27)10-9-16(12-23)15-7-8-20-19(11-15)25-21(28-20)14-5-6-14/h2-4,7-8,11,14,16H,5-6,9-10,12H2,1H3,(H,26,27)/t16?,23-/m0/s1
InChIKeyAGENATWRVVVQSQ-KESSSICBSA-N
XLogP5.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid (CID 118882065) is (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid is Cc1c(F)cccc1[C@]1(C(=O)O)CCC(c2ccc3oc(C4CC4)nc3c2)C1.
What is the InChIKey of (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is AGENATWRVVVQSQ-KESSSICBSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-13-17(3-2-4-18(13)24)23(22(26)27)10-9-16(12-23)15-7-8-20-19(11-15)25-21(28-20)14-5-6-14/h2-4,7-8,11,14,16H,5-6,9-10,12H2,1H3,(H,26,27)/t16?,23-/m0/s1.
What are the key properties of (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid?
(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 379.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118882065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).