tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H30FN3O6 — CID 118399564

IUPACtert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#C[C@]1(c2cc(N)ccc2F)N=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2COC[C@@H]21
InChIInChI=1S/C24H30FN3O6/c1-8-24(15-11-14(26)9-10-17(15)25)16-12-31-13-18(16)32-19(27-24)28(20(29)33-22(2,3)4)21(30)34-23(5,6)7/h1,9-11,16,18H,12-13,26H2,2-7H3/t16-,18+,24+/m0/s1
InChIKeyNEYSIACGSYZAHA-NVTAWBTOSA-N
MW475.52 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118399564) has the molecular formula C24H30FN3O6 and a molecular weight of 475.52 g/mol. Its IUPAC name is tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118399564
Molecular FormulaC24H30FN3O6
Molecular Weight475.52 g/mol
Exact Mass475.21
IUPAC Nametert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#C[C@]1(c2cc(N)ccc2F)N=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2COC[C@@H]21
InChIInChI=1S/C24H30FN3O6/c1-8-24(15-11-14(26)9-10-17(15)25)16-12-31-13-18(16)32-19(27-24)28(20(29)33-22(2,3)4)21(30)34-23(5,6)7/h1,9-11,16,18H,12-13,26H2,2-7H3/t16-,18+,24+/m0/s1
InChIKeyNEYSIACGSYZAHA-NVTAWBTOSA-N
XLogP3.81
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118399564) is tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C#C[C@]1(c2cc(N)ccc2F)N=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2COC[C@@H]21.
What is the InChIKey of tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NEYSIACGSYZAHA-NVTAWBTOSA-N. The full InChI is InChI=1S/C24H30FN3O6/c1-8-24(15-11-14(26)9-10-17(15)25)16-12-31-13-18(16)32-19(27-24)28(20(29)33-22(2,3)4)21(30)34-23(5,6)7/h1,9-11,16,18H,12-13,26H2,2-7H3/t16-,18+,24+/m0/s1.
What are the key properties of tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 475.52 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,4aS,7aS)-4-(5-amino-2-fluorophenyl)-4-ethynyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118399564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).