tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate

C15H20O3 — CID 118560566

IUPACtert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2(O)CC2)cc1
InChIInChI=1S/C15H20O3/c1-14(2,3)18-13(16)10-11-4-6-12(7-5-11)15(17)8-9-15/h4-7,17H,8-10H2,1-3H3
InChIKeyGAUISQKBGUDVSI-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate

tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate (PubChem CID 118560566) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
PubChem CID118560566
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C2(O)CC2)cc1
InChIInChI=1S/C15H20O3/c1-14(2,3)18-13(16)10-11-4-6-12(7-5-11)15(17)8-9-15/h4-7,17H,8-10H2,1-3H3
InChIKeyGAUISQKBGUDVSI-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Dexibuprofen
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P-Toluic Acid
CID 7470
4-tert-Butylbenzoic acid
CID 7403
Ibufenac
CID 15250
4-Isopropylbenzoic Acid
CID 10820
Ibuprofen, (-)-
CID 114864
4-Ethylbenzoic Acid
CID 12086
(+-)-Cyclohexylphenylglycolic acid
CID 97700
Benzeneacetic acid, 4-(1,1-dimethylethyl)-
CID 118343
Atrolactic acid
CID 1303
4-Isobutylbenzoic acid
CID 38111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate (CID 118560566) is tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C2(O)CC2)cc1.
What is the InChIKey of tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate?
The InChIKey is GAUISQKBGUDVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,3)18-13(16)10-11-4-6-12(7-5-11)15(17)8-9-15/h4-7,17H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate?
tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate has a molecular weight of 248.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate is sourced from PubChem (CID 118560566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).