tert-butyl 2-methyl-3-phenylpropanoate;propane

C17H28O2 — CID 145135005

IUPACtert-butyl 2-methyl-3-phenylpropanoate;propane
SMILESCC(Cc1ccccc1)C(=O)OC(C)(C)C.CCC
InChIInChI=1S/C14H20O2.C3H8/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-3-2/h5-9,11H,10H2,1-4H3;3H2,1-2H3
InChIKeyZXJJTVBIPKJZPB-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 2-methyl-3-phenylpropanoate;propane

tert-butyl 2-methyl-3-phenylpropanoate;propane (PubChem CID 145135005) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-phenylpropanoate;propane.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-phenylpropanoate;propane
PubChem CID145135005
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nametert-butyl 2-methyl-3-phenylpropanoate;propane
SMILESCC(Cc1ccccc1)C(=O)OC(C)(C)C.CCC
InChIInChI=1S/C14H20O2.C3H8/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-3-2/h5-9,11H,10H2,1-4H3;3H2,1-2H3
InChIKeyZXJJTVBIPKJZPB-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
methyl 2-methyl-3-phenylpropanoate
CID 11105919
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-phenylpropanoate;propane?
The IUPAC name of tert-butyl 2-methyl-3-phenylpropanoate;propane (CID 145135005) is tert-butyl 2-methyl-3-phenylpropanoate;propane.
What is the SMILES notation for tert-butyl 2-methyl-3-phenylpropanoate;propane?
The canonical SMILES for tert-butyl 2-methyl-3-phenylpropanoate;propane is CC(Cc1ccccc1)C(=O)OC(C)(C)C.CCC.
What is the InChIKey of tert-butyl 2-methyl-3-phenylpropanoate;propane?
The InChIKey is ZXJJTVBIPKJZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C3H8/c1-11(13(15)16-14(2,3)4)10-12-8-6-5-7-9-12;1-3-2/h5-9,11H,10H2,1-4H3;3H2,1-2H3.
What are the key properties of tert-butyl 2-methyl-3-phenylpropanoate;propane?
tert-butyl 2-methyl-3-phenylpropanoate;propane has a molecular weight of 264.41 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-phenylpropanoate;propane is sourced from PubChem (CID 145135005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).