tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate

C17H22FN3O5 — CID 169193176

IUPACtert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](C[C@@H]1Oc2ccc(F)cc2NC1=O)C(N)=O
InChIInChI=1S/C17H22FN3O5/c1-17(2,3)26-16(24)21(4)11(14(19)22)8-13-15(23)20-10-7-9(18)5-6-12(10)25-13/h5-7,11,13H,8H2,1-4H3,(H2,19,22)(H,20,23)/t11-,13-/m0/s1
InChIKeyHXAHVKRNQLYXSL-AAEUAGOBSA-N
MW367.38 g/mol
LogP1.64
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 169193176) has the molecular formula C17H22FN3O5 and a molecular weight of 367.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID169193176
Molecular FormulaC17H22FN3O5
Molecular Weight367.38 g/mol
Exact Mass367.15
IUPAC Nametert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](C[C@@H]1Oc2ccc(F)cc2NC1=O)C(N)=O
InChIInChI=1S/C17H22FN3O5/c1-17(2,3)26-16(24)21(4)11(14(19)22)8-13-15(23)20-10-7-9(18)5-6-12(10)25-13/h5-7,11,13H,8H2,1-4H3,(H2,19,22)(H,20,23)/t11-,13-/m0/s1
InChIKeyHXAHVKRNQLYXSL-AAEUAGOBSA-N
XLogP1.64
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
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)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate (CID 169193176) is tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H](C[C@@H]1Oc2ccc(F)cc2NC1=O)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is HXAHVKRNQLYXSL-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22FN3O5/c1-17(2,3)26-16(24)21(4)11(14(19)22)8-13-15(23)20-10-7-9(18)5-6-12(10)25-13/h5-7,11,13H,8H2,1-4H3,(H2,19,22)(H,20,23)/t11-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 367.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 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)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 169193176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).