ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate

C14H16O4 — CID 117108890

IUPACethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1C1(OC)CC1
InChIInChI=1S/C14H16O4/c1-3-18-13(16)12(15)10-6-4-5-7-11(10)14(17-2)8-9-14/h4-7H,3,8-9H2,1-2H3
InChIKeySZJXCAVSHNSFFY-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate

ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate (PubChem CID 117108890) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate
PubChem CID117108890
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1C1(OC)CC1
InChIInChI=1S/C14H16O4/c1-3-18-13(16)12(15)10-6-4-5-7-11(10)14(17-2)8-9-14/h4-7H,3,8-9H2,1-2H3
InChIKeySZJXCAVSHNSFFY-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate 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

ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
CID 117415561
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-oxo-2-phenylacetate
CID 15349
2-amino-2-[2-(1-methoxycyclopropyl)phenyl]acetic acid
CID 117115056
ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate
CID 117108894
ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
CID 117489508
ethyl 2-[2-(2-methylprop-2-enoxy)phenyl]-2-oxoacetate
CID 117373306
ethyl 2-(2-aminophenyl)but-2-enoate
CID 165178823
ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
CID 117398677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate (CID 117108890) is ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccccc1C1(OC)CC1.
What is the InChIKey of ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate?
The InChIKey is SZJXCAVSHNSFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-18-13(16)12(15)10-6-4-5-7-11(10)14(17-2)8-9-14/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate?
ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate has a molecular weight of 248.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-methoxycyclopropyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117108890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).