ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate

C14H14ClNO5 — CID 921600

IUPACethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5/c1-3-20-14(17)11-8(2)21-13(16(18)19)12(11)9-4-6-10(15)7-5-9/h4-7,12-13H,3H2,1-2H3/t12-,13+/m0/s1
InChIKeyYTFFDIORXYPXAC-QWHCGFSZSA-N
MW311.72 g/mol
LogP2.89
Rot. Bonds4

About ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate

ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate (PubChem CID 921600) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
PubChem CID921600
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Nameethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5/c1-3-20-14(17)11-8(2)21-13(16(18)19)12(11)9-4-6-10(15)7-5-9/h4-7,12-13H,3H2,1-2H3/t12-,13+/m0/s1
InChIKeyYTFFDIORXYPXAC-QWHCGFSZSA-N
XLogP2.89
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate (CID 921600) is ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)O[C@@H]([N+](=O)[O-])[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
The InChIKey is YTFFDIORXYPXAC-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H14ClNO5/c1-3-20-14(17)11-8(2)21-13(16(18)19)12(11)9-4-6-10(15)7-5-9/h4-7,12-13H,3H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate has a molecular weight of 311.72 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(4-chlorophenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 921600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).