tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H41FN4O5 — CID 90430515

IUPACtert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc([C@@H]2CCN3CCOC[C@H]3C2)cc1F)C(N)=O
InChIInChI=1S/C29H41FN4O5/c1-29(2,3)39-28(37)34-21-7-6-20(13-21)25(34)27(36)32-24(26(31)35)15-19-5-4-17(14-23(19)30)18-8-9-33-10-11-38-16-22(33)12-18/h4-5,14,18,20-22,24-25H,6-13,15-16H2,1-3H3,(H2,31,35)(H,32,36)/t18-,20+,21-,22-,24+,25+/m1/s1
InChIKeyKOJVLPBQZLIYSS-MMRRXNEESA-N
MW544.67 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430515) has the molecular formula C29H41FN4O5 and a molecular weight of 544.67 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430515
Molecular FormulaC29H41FN4O5
Molecular Weight544.67 g/mol
Exact Mass544.31
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc([C@@H]2CCN3CCOC[C@H]3C2)cc1F)C(N)=O
InChIInChI=1S/C29H41FN4O5/c1-29(2,3)39-28(37)34-21-7-6-20(13-21)25(34)27(36)32-24(26(31)35)15-19-5-4-17(14-23(19)30)18-8-9-33-10-11-38-16-22(33)12-18/h4-5,14,18,20-22,24-25H,6-13,15-16H2,1-3H3,(H2,31,35)(H,32,36)/t18-,20+,21-,22-,24+,25+/m1/s1
InChIKeyKOJVLPBQZLIYSS-MMRRXNEESA-N
XLogP2.70
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430515) is tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1ccc([C@@H]2CCN3CCOC[C@H]3C2)cc1F)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KOJVLPBQZLIYSS-MMRRXNEESA-N. The full InChI is InChI=1S/C29H41FN4O5/c1-29(2,3)39-28(37)34-21-7-6-20(13-21)25(34)27(36)32-24(26(31)35)15-19-5-4-17(14-23(19)30)18-8-9-33-10-11-38-16-22(33)12-18/h4-5,14,18,20-22,24-25H,6-13,15-16H2,1-3H3,(H2,31,35)(H,32,36)/t18-,20+,21-,22-,24+,25+/m1/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 544.67 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-[(8R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-amino-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).