4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate

C17H24O4 — CID 57301748

IUPAC4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
SMILESCOC(=O)C(CCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H24O4/c1-17(2,3)21-15(18)12-14(16(19)20-4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3
InChIKeyZJMXJIYXMQWVLQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.14
Rot. Bonds6

About 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate

4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate (PubChem CID 57301748) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
PubChem CID57301748
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
SMILESCOC(=O)C(CCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H24O4/c1-17(2,3)21-15(18)12-14(16(19)20-4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3
InChIKeyZJMXJIYXMQWVLQ-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
CID 69209468

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate (CID 57301748) is 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate is COC(=O)C(CCc1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate?
The InChIKey is ZJMXJIYXMQWVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,3)21-15(18)12-14(16(19)20-4)11-10-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate?
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate is sourced from PubChem (CID 57301748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).