tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate

C15H23FN2O3 — CID 89044547

IUPACtert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCC(CN(F)Cc1ccccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23FN2O3/c1-11(17-14(20)21-15(2,3)4)9-18(16)10-12-7-5-6-8-13(12)19/h5-8,11,19H,9-10H2,1-4H3,(H,17,20)
InChIKeyBITQFVWJAAJMJB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate

tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate (PubChem CID 89044547) has the molecular formula C15H23FN2O3 and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate
PubChem CID89044547
Molecular FormulaC15H23FN2O3
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Nametert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate
SMILESCC(CN(F)Cc1ccccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23FN2O3/c1-11(17-14(20)21-15(2,3)4)9-18(16)10-12-7-5-6-8-13(12)19/h5-8,11,19H,9-10H2,1-4H3,(H,17,20)
InChIKeyBITQFVWJAAJMJB-UHFFFAOYSA-N
XLogP2.99
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate (CID 89044547) is tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate is CC(CN(F)Cc1ccccc1O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate?
The InChIKey is BITQFVWJAAJMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O3/c1-11(17-14(20)21-15(2,3)4)9-18(16)10-12-7-5-6-8-13(12)19/h5-8,11,19H,9-10H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate has a molecular weight of 298.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[fluoro-[(2-hydroxyphenyl)methyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 89044547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).