methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate

C15H22O3 — CID 10538647

IUPACmethyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@H]([C@@H](OC)c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O3/c1-15(2,3)12(14(16)18-5)13(17-4)11-9-7-6-8-10-11/h6-10,12-13H,1-5H3/t12-,13-/m0/s1
InChIKeyXDQKMSNSWAMHMY-STQMWFEESA-N
MW250.34 g/mol
LogP3.21
Rot. Bonds4

About methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate

methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate (PubChem CID 10538647) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
PubChem CID10538647
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@H]([C@@H](OC)c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O3/c1-15(2,3)12(14(16)18-5)13(17-4)11-9-7-6-8-10-11/h6-10,12-13H,1-5H3/t12-,13-/m0/s1
InChIKeyXDQKMSNSWAMHMY-STQMWFEESA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate (CID 10538647) is methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate is COC(=O)[C@H]([C@@H](OC)c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate?
The InChIKey is XDQKMSNSWAMHMY-STQMWFEESA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)12(14(16)18-5)13(17-4)11-9-7-6-8-10-11/h6-10,12-13H,1-5H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate?
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate has a molecular weight of 250.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 10538647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).