tert-butyl 2-(4-chlorophenyl)propanoate

C13H17ClO2 — CID 22592402

IUPACtert-butyl 2-(4-chlorophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyQFVIVKFCDHGDEK-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl 2-(4-chlorophenyl)propanoate

tert-butyl 2-(4-chlorophenyl)propanoate (PubChem CID 22592402) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorophenyl)propanoate
PubChem CID22592402
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Nametert-butyl 2-(4-chlorophenyl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,1-4H3
InChIKeyQFVIVKFCDHGDEK-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-(4-chlorophenyl)propanoate 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

tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
tert-butyl (2S)-2-(4-carbamoylphenyl)propanoate
CID 174465527
tert-butyl 2-[1-(4-chlorophenyl)ethylamino]propanoate
CID 64686510
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
tert-butyl 2-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 107289984
3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67538089
tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate
CID 90759658
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[2-(chloromethylidene)-3-(4-chlorophenyl)butyl]carbamate
CID 173036156
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chlorophenyl)propanoate?
The IUPAC name of tert-butyl 2-(4-chlorophenyl)propanoate (CID 22592402) is tert-butyl 2-(4-chlorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(4-chlorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(4-chlorophenyl)propanoate is CC(C(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-(4-chlorophenyl)propanoate?
The InChIKey is QFVIVKFCDHGDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(12(15)16-13(2,3)4)10-5-7-11(14)8-6-10/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-(4-chlorophenyl)propanoate?
tert-butyl 2-(4-chlorophenyl)propanoate has a molecular weight of 240.73 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorophenyl)propanoate is sourced from PubChem (CID 22592402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).