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

C30H42FN3O5 — CID 158408776

IUPACtert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)CC(Cc1ccc([C@H]2CCN3CCOC[C@H]3C2)cc1F)C(N)=O
InChIInChI=1S/C30H42FN3O5/c1-30(2,3)39-29(37)34-23-7-6-21(14-23)27(34)26(35)16-22(28(32)36)12-20-5-4-18(15-25(20)31)19-8-9-33-10-11-38-17-24(33)13-19/h4-5,15,19,21-24,27H,6-14,16-17H2,1-3H3,(H2,32,36)/t19-,21-,22?,23+,24+,27-/m0/s1
InChIKeyGZAOKNLJQYSESI-HBYTVSNVSA-N
MW543.68 g/mol
LogP3.80
Rot. Bonds7

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

tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158408776) has the molecular formula C30H42FN3O5 and a molecular weight of 543.68 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID158408776
Molecular FormulaC30H42FN3O5
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Nametert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)CC(Cc1ccc([C@H]2CCN3CCOC[C@H]3C2)cc1F)C(N)=O
InChIInChI=1S/C30H42FN3O5/c1-30(2,3)39-29(37)34-23-7-6-21(14-23)27(34)26(35)16-22(28(32)36)12-20-5-4-18(15-25(20)31)19-8-9-33-10-11-38-17-24(33)13-19/h4-5,15,19,21-24,27H,6-14,16-17H2,1-3H3,(H2,32,36)/t19-,21-,22?,23+,24+,27-/m0/s1
InChIKeyGZAOKNLJQYSESI-HBYTVSNVSA-N
XLogP3.80
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 158408776) is tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-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)CC(Cc1ccc([C@H]2CCN3CCOC[C@H]3C2)cc1F)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GZAOKNLJQYSESI-HBYTVSNVSA-N. The full InChI is InChI=1S/C30H42FN3O5/c1-30(2,3)39-29(37)34-23-7-6-21(14-23)27(34)26(35)16-22(28(32)36)12-20-5-4-18(15-25(20)31)19-8-9-33-10-11-38-17-24(33)13-19/h4-5,15,19,21-24,27H,6-14,16-17H2,1-3H3,(H2,32,36)/t19-,21-,22?,23+,24+,27-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 543.68 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[(3R)-3-[[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]methyl]-4-amino-4-oxobutanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158408776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).