(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid

C14H21F3O4 — CID 90080059

IUPAC(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F3O4/c1-5-6-10(12(20)21-13(2,3)4)9(11(18)19)7-8-14(15,16)17/h5,9-10H,1,6-8H2,2-4H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyNDDBDYNXRIMOME-NXEZZACHSA-N
MW310.31 g/mol
LogP3.56
Rot. Bonds7

About (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid

(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid (PubChem CID 90080059) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
PubChem CID90080059
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H21F3O4/c1-5-6-10(12(20)21-13(2,3)4)9(11(18)19)7-8-14(15,16)17/h5,9-10H,1,6-8H2,2-4H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyNDDBDYNXRIMOME-NXEZZACHSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
CID 154451126
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid
CID 163661771
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene
CID 122636421
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The IUPAC name of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid (CID 90080059) is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid.
What is the SMILES notation for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The canonical SMILES for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid is C=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The InChIKey is NDDBDYNXRIMOME-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-5-6-10(12(20)21-13(2,3)4)9(11(18)19)7-8-14(15,16)17/h5,9-10H,1,6-8H2,2-4H3,(H,18,19)/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid is sourced from PubChem (CID 90080059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).