2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate

C17H26O3 — CID 134966872

IUPAC2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate
SMILESCOc1cccc([C@H](C)C(=O)OC(C)(C)C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-12(13-9-8-10-14(11-13)19-7)15(18)20-17(5,6)16(2,3)4/h8-12H,1-7H3/t12-/m0/s1
InChIKeySTUCSEQAFYMDGW-LBPRGKRZSA-N
MW278.39 g/mol
LogP4.17
Rot. Bonds4

About 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate

2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate (PubChem CID 134966872) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate
PubChem CID134966872
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate
SMILESCOc1cccc([C@H](C)C(=O)OC(C)(C)C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-12(13-9-8-10-14(11-13)19-7)15(18)20-17(5,6)16(2,3)4/h8-12H,1-7H3/t12-/m0/s1
InChIKeySTUCSEQAFYMDGW-LBPRGKRZSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(3-methoxyphenyl)propanamide
CID 119606161
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(3-methoxyphenyl)propanamide;hydrochloride
CID 119606160
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
methyl 2-[3-(3-methoxybenzoyl)phenyl]propanoate
CID 10590178
tert-butyl 2-(3-cyclopropyloxyphenyl)propanoate
CID 114522678
2-(3-methoxyphenyl)hexan-3-one
CID 83047977
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethyl] 2,2-dimethylpropanoate
CID 135065936

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate?
The IUPAC name of 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate (CID 134966872) is 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate.
What is the SMILES notation for 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate?
The canonical SMILES for 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate is COc1cccc([C@H](C)C(=O)OC(C)(C)C(C)(C)C)c1.
What is the InChIKey of 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate?
The InChIKey is STUCSEQAFYMDGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(13-9-8-10-14(11-13)19-7)15(18)20-17(5,6)16(2,3)4/h8-12H,1-7H3/t12-/m0/s1.
What are the key properties of 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate?
2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate has a molecular weight of 278.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutan-2-yl (2S)-2-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 134966872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).