ethyl 3-(4-chloroanilino)oxolane-3-carboxylate

C13H16ClNO3 — CID 63333028

IUPACethyl 3-(4-chloroanilino)oxolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Cl)cc2)CCOC1
InChIInChI=1S/C13H16ClNO3/c1-2-18-12(16)13(7-8-17-9-13)15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyQDEMUAGBNNPCNL-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-(4-chloroanilino)oxolane-3-carboxylate

ethyl 3-(4-chloroanilino)oxolane-3-carboxylate (PubChem CID 63333028) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl 3-(4-chloroanilino)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloroanilino)oxolane-3-carboxylate
PubChem CID63333028
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl 3-(4-chloroanilino)oxolane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Cl)cc2)CCOC1
InChIInChI=1S/C13H16ClNO3/c1-2-18-12(16)13(7-8-17-9-13)15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3
InChIKeyQDEMUAGBNNPCNL-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-fluoroanilino)oxane-4-carboxylate
CID 54890141
ethyl 3-(2-methylanilino)oxolane-3-carboxylate
CID 63333123
ethyl 1-(4-methylanilino)cyclopentane-1-carboxylate
CID 54889893
diethyl 2-[(3R)-3-(4-chlorophenyl)oxolane-3-carbonyl]propanedioate
CID 124565047
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
3-(4-fluoroanilino)oxolane-3-carboxamide
CID 63335238
ethyl 3,3-dimethyl-1-(4-methylanilino)cyclopentane-1-carboxylate
CID 80699790
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79044727
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
methyl (3R)-3-[3-fluoro-4-(methylcarbamoyl)anilino]oxolane-3-carboxylate
CID 118213844
ethyl 1-[2-(4-chlorophenyl)oxiran-2-yl]cyclopropane-1-carboxylate
CID 14556276

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloroanilino)oxolane-3-carboxylate?
The IUPAC name of ethyl 3-(4-chloroanilino)oxolane-3-carboxylate (CID 63333028) is ethyl 3-(4-chloroanilino)oxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloroanilino)oxolane-3-carboxylate?
The canonical SMILES for ethyl 3-(4-chloroanilino)oxolane-3-carboxylate is CCOC(=O)C1(Nc2ccc(Cl)cc2)CCOC1.
What is the InChIKey of ethyl 3-(4-chloroanilino)oxolane-3-carboxylate?
The InChIKey is QDEMUAGBNNPCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-18-12(16)13(7-8-17-9-13)15-11-5-3-10(14)4-6-11/h3-6,15H,2,7-9H2,1H3.
What are the key properties of ethyl 3-(4-chloroanilino)oxolane-3-carboxylate?
ethyl 3-(4-chloroanilino)oxolane-3-carboxylate has a molecular weight of 269.73 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloroanilino)oxolane-3-carboxylate is sourced from PubChem (CID 63333028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).