tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate

C21H32O3 — CID 155731041

IUPACtert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@@](C)([C@@H](c1cccc(O)c1)C1CC1)C(C)(C)C
InChIInChI=1S/C21H32O3/c1-19(2,3)21(7,18(23)24-20(4,5)6)17(14-11-12-14)15-9-8-10-16(22)13-15/h8-10,13-14,17,22H,11-12H2,1-7H3/t17-,21-/m1/s1
InChIKeyAUQPYFGALIZAMJ-DYESRHJHSA-N
MW332.48 g/mol
LogP5.28
Rot. Bonds4

About tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate

tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate (PubChem CID 155731041) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate
PubChem CID155731041
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nametert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@@](C)([C@@H](c1cccc(O)c1)C1CC1)C(C)(C)C
InChIInChI=1S/C21H32O3/c1-19(2,3)21(7,18(23)24-20(4,5)6)17(14-11-12-14)15-9-8-10-16(22)13-15/h8-10,13-14,17,22H,11-12H2,1-7H3/t17-,21-/m1/s1
InChIKeyAUQPYFGALIZAMJ-DYESRHJHSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 155342401
methyl (2R,3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoate
CID 134465922
(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
CID 146316709
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
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
(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
[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride
CID 138399567
methyl 2-cyclopropyl-2-(3-hydroxyphenyl)ethanesulfonate
CID 156844307
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012598
methyl 2-[1-(3-hydroxyphenyl)ethylamino]-2-methylpropanoate
CID 43726102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate (CID 155731041) is tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate is CC(C)(C)OC(=O)[C@@](C)([C@@H](c1cccc(O)c1)C1CC1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate?
The InChIKey is AUQPYFGALIZAMJ-DYESRHJHSA-N. The full InChI is InChI=1S/C21H32O3/c1-19(2,3)21(7,18(23)24-20(4,5)6)17(14-11-12-14)15-9-8-10-16(22)13-15/h8-10,13-14,17,22H,11-12H2,1-7H3/t17-,21-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate?
tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate has a molecular weight of 332.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate is sourced from PubChem (CID 155731041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).