tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate

C16H20FN3O5 — CID 169193347

IUPACtert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1Oc2c(F)cccc2NC1=O)C(N)=O
InChIInChI=1S/C16H20FN3O5/c1-16(2,3)25-15(23)20-10(13(18)21)7-11-14(22)19-9-6-4-5-8(17)12(9)24-11/h4-6,10-11H,7H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)/t10-,11-/m0/s1
InChIKeyNKCVLWOKOPUIRR-QWRGUYRKSA-N
MW353.35 g/mol
LogP1.29
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 169193347) has the molecular formula C16H20FN3O5 and a molecular weight of 353.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID169193347
Molecular FormulaC16H20FN3O5
Molecular Weight353.35 g/mol
Exact Mass353.14
IUPAC Nametert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@@H]1Oc2c(F)cccc2NC1=O)C(N)=O
InChIInChI=1S/C16H20FN3O5/c1-16(2,3)25-15(23)20-10(13(18)21)7-11-14(22)19-9-6-4-5-8(17)12(9)24-11/h4-6,10-11H,7H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)/t10-,11-/m0/s1
InChIKeyNKCVLWOKOPUIRR-QWRGUYRKSA-N
XLogP1.29
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate (CID 169193347) is tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[C@@H]1Oc2c(F)cccc2NC1=O)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is NKCVLWOKOPUIRR-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H20FN3O5/c1-16(2,3)25-15(23)20-10(13(18)21)7-11-14(22)19-9-6-4-5-8(17)12(9)24-11/h4-6,10-11H,7H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 353.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 169193347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).