ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate

C15H17ClFNO4 — CID 139021689

IUPACethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFNO4/c1-2-21-14(20)8-13(19)18-12-5-6-22-15(12)9-3-4-10(16)11(17)7-9/h3-4,7,12,15H,2,5-6,8H2,1H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyYVIXBIRQVINXKM-DOMZBBRYSA-N
MW329.76 g/mol
LogP2.38
Rot. Bonds5

About ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate

ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate (PubChem CID 139021689) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.76 g/mol. Its IUPAC name is ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
PubChem CID139021689
Molecular FormulaC15H17ClFNO4
Molecular Weight329.76 g/mol
Exact Mass329.08
IUPAC Nameethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFNO4/c1-2-21-14(20)8-13(19)18-12-5-6-22-15(12)9-3-4-10(16)11(17)7-9/h3-4,7,12,15H,2,5-6,8H2,1H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyYVIXBIRQVINXKM-DOMZBBRYSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate (CID 139021689) is ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate?
The InChIKey is YVIXBIRQVINXKM-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-2-21-14(20)8-13(19)18-12-5-6-22-15(12)9-3-4-10(16)11(17)7-9/h3-4,7,12,15H,2,5-6,8H2,1H3,(H,18,19)/t12-,15+/m1/s1.
What are the key properties of ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate?
ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate has a molecular weight of 329.76 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 139021689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).