tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate

C17H23FO3 — CID 155342401

IUPACtert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(F)[C@H](c1cccc(O)c1)C1CC1
InChIInChI=1S/C17H23FO3/c1-16(2,3)21-15(20)17(4,18)14(11-8-9-11)12-6-5-7-13(19)10-12/h5-7,10-11,14,19H,8-9H2,1-4H3/t14-,17-/m0/s1
InChIKeyMYPDGEJCYXJEBX-YOEHRIQHSA-N
MW294.37 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate

tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate (PubChem CID 155342401) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
PubChem CID155342401
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Nametert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(F)[C@H](c1cccc(O)c1)C1CC1
InChIInChI=1S/C17H23FO3/c1-16(2,3)21-15(20)17(4,18)14(11-8-9-11)12-6-5-7-13(19)10-12/h5-7,10-11,14,19H,8-9H2,1-4H3/t14-,17-/m0/s1
InChIKeyMYPDGEJCYXJEBX-YOEHRIQHSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 134465922
tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate
CID 155731041
(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
CID 146316709
methyl 3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)-2-methylpropanoate
CID 134466095
methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 146316666
methyl (3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-cyclopropyl-2-fluoro-2-methylpropanoate
CID 151278311
(4S)-3-[(2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146316690
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
3-fluoro-2-(3-hydroxyphenyl)-3-methylbutanoic acid
CID 84782271
ethyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 118653603
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
[(3-hydroxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl] acetate
CID 152504774

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate (CID 155342401) is tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate is CC(C)(C)OC(=O)[C@@](C)(F)[C@H](c1cccc(O)c1)C1CC1.
What is the InChIKey of tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is MYPDGEJCYXJEBX-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23FO3/c1-16(2,3)21-15(20)17(4,18)14(11-8-9-11)12-6-5-7-13(19)10-12/h5-7,10-11,14,19H,8-9H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate?
tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 294.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 155342401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).