tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate

C22H30FN3O5 — CID 53250159

IUPACtert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate
SMILESC=C1C[C@@](C)(c2cc(NC(=O)OC(C)(C)C)ccc2F)N=C(NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C22H30FN3O5/c1-13-12-22(8,26-17(29-13)25-19(28)31-21(5,6)7)15-11-14(9-10-16(15)23)24-18(27)30-20(2,3)4/h9-11H,1,12H2,2-8H3,(H,24,27)(H,25,26,28)/t22-/m0/s1
InChIKeyGIHSTKGLQIEHOM-QFIPXVFZSA-N
MW435.50 g/mol
LogP5.20
Rot. Bonds2

About tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate

tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate (PubChem CID 53250159) has the molecular formula C22H30FN3O5 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate
PubChem CID53250159
Molecular FormulaC22H30FN3O5
Molecular Weight435.50 g/mol
Exact Mass435.22
IUPAC Nametert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate
SMILESC=C1C[C@@](C)(c2cc(NC(=O)OC(C)(C)C)ccc2F)N=C(NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C22H30FN3O5/c1-13-12-22(8,26-17(29-13)25-19(28)31-21(5,6)7)15-11-14(9-10-16(15)23)24-18(27)30-20(2,3)4/h9-11H,1,12H2,2-8H3,(H,24,27)(H,25,26,28)/t22-/m0/s1
InChIKeyGIHSTKGLQIEHOM-QFIPXVFZSA-N
XLogP5.20
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate (CID 53250159) is tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate is C=C1C[C@@](C)(c2cc(NC(=O)OC(C)(C)C)ccc2F)N=C(NC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate?
The InChIKey is GIHSTKGLQIEHOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30FN3O5/c1-13-12-22(8,26-17(29-13)25-19(28)31-21(5,6)7)15-11-14(9-10-16(15)23)24-18(27)30-20(2,3)4/h9-11H,1,12H2,2-8H3,(H,24,27)(H,25,26,28)/t22-/m0/s1.
What are the key properties of tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate?
tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate has a molecular weight of 435.50 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-3-[(4S)-4-methyl-6-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5H-1,3-oxazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 53250159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).