tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid

C16H23FN2O4 — CID 87909355

IUPACtert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid
SMILESCON(C)C(=O)c1ccc(CCN(C(=O)O)C(C)(C)C)c(F)c1
InChIInChI=1S/C16H23FN2O4/c1-16(2,3)19(15(21)22)9-8-11-6-7-12(10-13(11)17)14(20)18(4)23-5/h6-7,10H,8-9H2,1-5H3,(H,21,22)
InChIKeyAVADBPZZGCQIHA-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid

tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid (PubChem CID 87909355) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid
PubChem CID87909355
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Nametert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid
SMILESCON(C)C(=O)c1ccc(CCN(C(=O)O)C(C)(C)C)c(F)c1
InChIInChI=1S/C16H23FN2O4/c1-16(2,3)19(15(21)22)9-8-11-6-7-12(10-13(11)17)14(20)18(4)23-5/h6-7,10H,8-9H2,1-5H3,(H,21,22)
InChIKeyAVADBPZZGCQIHA-UHFFFAOYSA-N
XLogP2.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid (CID 87909355) is tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid is CON(C)C(=O)c1ccc(CCN(C(=O)O)C(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid?
The InChIKey is AVADBPZZGCQIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-16(2,3)19(15(21)22)9-8-11-6-7-12(10-13(11)17)14(20)18(4)23-5/h6-7,10H,8-9H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid?
tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid has a molecular weight of 326.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[2-fluoro-4-[methoxy(methyl)carbamoyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 87909355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).