butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C19H19ClFNO4 — CID 4910871

IUPACbutyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1C2C=CC3(CN(c4ccc(F)c(Cl)c4)C(=O)C13)O2
InChIInChI=1S/C19H19ClFNO4/c1-2-3-8-25-18(24)15-14-6-7-19(26-14)10-22(17(23)16(15)19)11-4-5-13(21)12(20)9-11/h4-7,9,14-16H,2-3,8,10H2,1H3
InChIKeyZCYLHFMZKLALJZ-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.11
Rot. Bonds5

About butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 4910871) has the molecular formula C19H19ClFNO4 and a molecular weight of 379.82 g/mol. Its IUPAC name is butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID4910871
Molecular FormulaC19H19ClFNO4
Molecular Weight379.82 g/mol
Exact Mass379.10
IUPAC Namebutyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1C2C=CC3(CN(c4ccc(F)c(Cl)c4)C(=O)C13)O2
InChIInChI=1S/C19H19ClFNO4/c1-2-3-8-25-18(24)15-14-6-7-19(26-14)10-22(17(23)16(15)19)11-4-5-13(21)12(20)9-11/h4-7,9,14-16H,2-3,8,10H2,1H3
InChIKeyZCYLHFMZKLALJZ-UHFFFAOYSA-N
XLogP3.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl (1R,5R,6R,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6585531
pentyl (1R,5S,6R,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100821643
pentyl (1S,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11906807
propyl (1S,5R,6R,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2036871
propyl (5S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 87048639
butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98142813
ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23229791
butyl 3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3726156
propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124717854
butyl (1S,5R,6R,7S)-3-(2-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390194
pentyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100816408
pentyl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3427693

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 4910871) is butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCOC(=O)C1C2C=CC3(CN(c4ccc(F)c(Cl)c4)C(=O)C13)O2.
What is the InChIKey of butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is ZCYLHFMZKLALJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO4/c1-2-3-8-25-18(24)15-14-6-7-19(26-14)10-22(17(23)16(15)19)11-4-5-13(21)12(20)9-11/h4-7,9,14-16H,2-3,8,10H2,1H3.
What are the key properties of butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 379.82 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-chloro-4-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 4910871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).