tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate

C15H23FN2O2 — CID 59419093

IUPACtert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate
SMILESCC(C)NCc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-10(2)17-9-11-8-12(6-7-13(11)16)18-14(19)20-15(3,4)5/h6-8,10,17H,9H2,1-5H3,(H,18,19)
InChIKeyXVANZWQWYXHDGU-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate

tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate (PubChem CID 59419093) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate
PubChem CID59419093
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Nametert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate
SMILESCC(C)NCc1cc(NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C15H23FN2O2/c1-10(2)17-9-11-8-12(6-7-13(11)16)18-14(19)20-15(3,4)5/h6-8,10,17H,9H2,1-5H3,(H,18,19)
InChIKeyXVANZWQWYXHDGU-UHFFFAOYSA-N
XLogP3.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate (CID 59419093) is tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate is CC(C)NCc1cc(NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate?
The InChIKey is XVANZWQWYXHDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-10(2)17-9-11-8-12(6-7-13(11)16)18-14(19)20-15(3,4)5/h6-8,10,17H,9H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate?
tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate has a molecular weight of 282.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-[(propan-2-ylamino)methyl]phenyl]carbamate is sourced from PubChem (CID 59419093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).