tert-butyl (2R)-2-phenylpropanoate

C13H18O2 — CID 12650917

IUPACtert-butyl (2R)-2-phenylpropanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(11-8-6-5-7-9-11)12(14)15-13(2,3)4/h5-10H,1-4H3/t10-/m1/s1
InChIKeyANRMTVJCEZBLMH-SNVBAGLBSA-N
MW206.29 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl (2R)-2-phenylpropanoate

tert-butyl (2R)-2-phenylpropanoate (PubChem CID 12650917) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is tert-butyl (2R)-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-phenylpropanoate
PubChem CID12650917
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Nametert-butyl (2R)-2-phenylpropanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(11-8-6-5-7-9-11)12(14)15-13(2,3)4/h5-10H,1-4H3/t10-/m1/s1
InChIKeyANRMTVJCEZBLMH-SNVBAGLBSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (2R)-2-phenylpropanoate 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

Phenylacetic Acid
CID 999
Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
2-Phenylpropionic acid
CID 10296
Loxoprofen
CID 3965
Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-phenylpropanoate?
The IUPAC name of tert-butyl (2R)-2-phenylpropanoate (CID 12650917) is tert-butyl (2R)-2-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-phenylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-phenylpropanoate is C[C@@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-phenylpropanoate?
The InChIKey is ANRMTVJCEZBLMH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(11-8-6-5-7-9-11)12(14)15-13(2,3)4/h5-10H,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-phenylpropanoate?
tert-butyl (2R)-2-phenylpropanoate has a molecular weight of 206.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-phenylpropanoate is sourced from PubChem (CID 12650917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).