ditert-butyl 2-(2-phenylethyl)butanedioate

C20H30O4 — CID 57202086

IUPACditert-butyl 2-(2-phenylethyl)butanedioate
SMILESCC(C)(C)OC(=O)CC(CCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30O4/c1-19(2,3)23-17(21)14-16(18(22)24-20(4,5)6)13-12-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3
InChIKeyOVYRVVSLHGTYAA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.31
Rot. Bonds6

About ditert-butyl 2-(2-phenylethyl)butanedioate

ditert-butyl 2-(2-phenylethyl)butanedioate (PubChem CID 57202086) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is ditert-butyl 2-(2-phenylethyl)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(2-phenylethyl)butanedioate
PubChem CID57202086
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nameditert-butyl 2-(2-phenylethyl)butanedioate
SMILESCC(C)(C)OC(=O)CC(CCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30O4/c1-19(2,3)23-17(21)14-16(18(22)24-20(4,5)6)13-12-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3
InChIKeyOVYRVVSLHGTYAA-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylbutyl] cyclopentanecarboxylate
CID 67719134
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-phenylethyl)butanedioate?
The IUPAC name of ditert-butyl 2-(2-phenylethyl)butanedioate (CID 57202086) is ditert-butyl 2-(2-phenylethyl)butanedioate.
What is the SMILES notation for ditert-butyl 2-(2-phenylethyl)butanedioate?
The canonical SMILES for ditert-butyl 2-(2-phenylethyl)butanedioate is CC(C)(C)OC(=O)CC(CCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(2-phenylethyl)butanedioate?
The InChIKey is OVYRVVSLHGTYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-19(2,3)23-17(21)14-16(18(22)24-20(4,5)6)13-12-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3.
What are the key properties of ditert-butyl 2-(2-phenylethyl)butanedioate?
ditert-butyl 2-(2-phenylethyl)butanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-phenylethyl)butanedioate is sourced from PubChem (CID 57202086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).