(2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid

C15H23F3O4 — CID 90080021

IUPAC(2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid
SMILESCC(C)(C)O[C@H](CC1CC1)C(=O)[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H23F3O4/c1-14(2,3)22-11(8-9-4-5-9)12(19)10(13(20)21)6-7-15(16,17)18/h9-11H,4-8H2,1-3H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyMMVRHTJAWZRVQN-GHMZBOCLSA-N
MW324.34 g/mol
LogP3.58
Rot. Bonds8

About (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid

(2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid (PubChem CID 90080021) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid
PubChem CID90080021
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name(2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid
SMILESCC(C)(C)O[C@H](CC1CC1)C(=O)[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H23F3O4/c1-14(2,3)22-11(8-9-4-5-9)12(19)10(13(20)21)6-7-15(16,17)18/h9-11H,4-8H2,1-3H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyMMVRHTJAWZRVQN-GHMZBOCLSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene
CID 122636421
2-(cyclopropylmethyl)-3-oxobutanoic acid
CID 135150499
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
CID 113360241
[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate
CID 88953660
acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 144592684
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
(2E)-5,5,5-trifluoro-2-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]pentanoic acid
CID 171833577
1-cyclopropyl-5,5,5-trifluoropentan-2-amine
CID 79952888
2-cyclopropyl-2-(3,3,3-trifluoropropoxy)acetic acid
CID 82953620
(2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid
CID 149378418
4-cyclobutyl-2-hydroxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]butanoic acid
CID 143738925
2-methyl-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexyl]propanoic acid
CID 84739030

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid?
The IUPAC name of (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid (CID 90080021) is (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid.
What is the SMILES notation for (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid?
The canonical SMILES for (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid is CC(C)(C)O[C@H](CC1CC1)C(=O)[C@@H](CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid?
The InChIKey is MMVRHTJAWZRVQN-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-14(2,3)22-11(8-9-4-5-9)12(19)10(13(20)21)6-7-15(16,17)18/h9-11H,4-8H2,1-3H3,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid?
(2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(3,3,3-trifluoropropyl)pentanoic acid is sourced from PubChem (CID 90080021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).