tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate

C17H22FNO4 — CID 135349542

IUPACtert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate
SMILESCON(C)C(=O)C1CC1c1ccc(C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)10-6-7-11(14(18)8-10)12-9-13(12)15(20)19(4)22-5/h6-8,12-13H,9H2,1-5H3
InChIKeyOBYAFRQTPPSUAU-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate

tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate (PubChem CID 135349542) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate
PubChem CID135349542
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate
SMILESCON(C)C(=O)C1CC1c1ccc(C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)10-6-7-11(14(18)8-10)12-9-13(12)15(20)19(4)22-5/h6-8,12-13H,9H2,1-5H3
InChIKeyOBYAFRQTPPSUAU-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate?
The IUPAC name of tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate (CID 135349542) is tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate is CON(C)C(=O)C1CC1c1ccc(C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate?
The InChIKey is OBYAFRQTPPSUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)10-6-7-11(14(18)8-10)12-9-13(12)15(20)19(4)22-5/h6-8,12-13H,9H2,1-5H3.
What are the key properties of tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate?
tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate has a molecular weight of 323.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]benzoate is sourced from PubChem (CID 135349542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).