ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate

C17H23NO5 — CID 135066274

IUPACethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate
SMILESCCCC[C@H]1COC(=O)[C@@]1(Nc1ccccc1O)C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-3-5-8-12-11-23-16(21)17(12,15(20)22-4-2)18-13-9-6-7-10-14(13)19/h6-7,9-10,12,18-19H,3-5,8,11H2,1-2H3/t12-,17-/m0/s1
InChIKeyVATCGPGIQYSFOJ-SJCJKPOMSA-N
MW321.37 g/mol
LogP2.47
Rot. Bonds7

About ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate

ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate (PubChem CID 135066274) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate
PubChem CID135066274
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate
SMILESCCCC[C@H]1COC(=O)[C@@]1(Nc1ccccc1O)C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-3-5-8-12-11-23-16(21)17(12,15(20)22-4-2)18-13-9-6-7-10-14(13)19/h6-7,9-10,12,18-19H,3-5,8,11H2,1-2H3/t12-,17-/m0/s1
InChIKeyVATCGPGIQYSFOJ-SJCJKPOMSA-N
XLogP2.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,7R)-7-butyl-2-phenyl-5-oxaspiro[2.4]hept-1-en-4-one
CID 134848058
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
ethyl 3-methyl-4-(propylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524486
ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
CID 10332326
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
ethyl 3-(2-methylanilino)oxolane-3-carboxylate
CID 63333123
ethyl 2-(naphthalen-1-ylcarbamoyl)oxirane-2-carboxylate
CID 54519330
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186
ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524499

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate (CID 135066274) is ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate is CCCC[C@H]1COC(=O)[C@@]1(Nc1ccccc1O)C(=O)OCC.
What is the InChIKey of ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate?
The InChIKey is VATCGPGIQYSFOJ-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-5-8-12-11-23-16(21)17(12,15(20)22-4-2)18-13-9-6-7-10-14(13)19/h6-7,9-10,12,18-19H,3-5,8,11H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate?
ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-butyl-3-(2-hydroxyanilino)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 135066274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).