Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate

C18H25F2N3O4 — CID 118399563

IUPACtert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate
SMILESCO[C@H]1[C@@H](CF)OC(NC(=O)OC(C)(C)C)=N[C@]1(C)c1cc(N)ccc1F
InChIInChI=1S/C18H25F2N3O4/c1-17(2,3)27-16(24)22-15-23-18(4,14(25-5)13(9-19)26-15)11-8-10(21)6-7-12(11)20/h6-8,13-14H,9,21H2,1-5H3,(H,22,23,24)/t13-,14+,18-/m1/s1
InChIKeyVALYLNUPZRATBI-QWQRMKEZSA-N
MW385.41 g/mol
LogP2.89
Rot. Bonds3

About Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate

Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 118399563) has the molecular formula C18H25F2N3O4 and a molecular weight of 385.41 g/mol. Its IUPAC name is tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate
PubChem CID118399563
Molecular FormulaC18H25F2N3O4
Molecular Weight385.41 g/mol
Exact Mass385.18
IUPAC Nametert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate
SMILESCO[C@H]1[C@@H](CF)OC(NC(=O)OC(C)(C)C)=N[C@]1(C)c1cc(N)ccc1F
InChIInChI=1S/C18H25F2N3O4/c1-17(2,3)27-16(24)22-15-23-18(4,14(25-5)13(9-19)26-15)11-8-10(21)6-7-12(11)20/h6-8,13-14H,9,21H2,1-5H3,(H,22,23,24)/t13-,14+,18-/m1/s1
InChIKeyVALYLNUPZRATBI-QWQRMKEZSA-N
XLogP2.89
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The IUPAC name of Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate (CID 118399563) is tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate is CO[C@H]1[C@@H](CF)OC(NC(=O)OC(C)(C)C)=N[C@]1(C)c1cc(N)ccc1F.
What is the InChIKey of Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
The InChIKey is VALYLNUPZRATBI-QWQRMKEZSA-N. The full InChI is InChI=1S/C18H25F2N3O4/c1-17(2,3)27-16(24)22-15-23-18(4,14(25-5)13(9-19)26-15)11-8-10(21)6-7-12(11)20/h6-8,13-14H,9,21H2,1-5H3,(H,22,23,24)/t13-,14+,18-/m1/s1.
What are the key properties of Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate?
Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 385.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(4R,5R,6S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 118399563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).