tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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

C29H39FN4O5 — CID 90430544

IUPACtert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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(C2=CCN3CCOCC3C2)cc1F)C(N)=O
InChIInChI=1S/C29H39FN4O5/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/h4-5,8,14,20-22,24-25H,6-7,9-13,15-16H2,1-3H3,(H2,31,35)(H,32,36)/t20-,21+,22?,24-,25-/m0/s1
InChIKeyQELSSOPWFQQLCC-DMPTZBOXSA-N
MW542.65 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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-(1,3,4,6,9,9a-hexahydropyrido[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 90430544) has the molecular formula C29H39FN4O5 and a molecular weight of 542.65 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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-(1,3,4,6,9,9a-hexahydropyrido[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 CID90430544
Molecular FormulaC29H39FN4O5
Molecular Weight542.65 g/mol
Exact Mass542.29
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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(C2=CCN3CCOCC3C2)cc1F)C(N)=O
InChIInChI=1S/C29H39FN4O5/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/h4-5,8,14,20-22,24-25H,6-7,9-13,15-16H2,1-3H3,(H2,31,35)(H,32,36)/t20-,21+,22?,24-,25-/m0/s1
InChIKeyQELSSOPWFQQLCC-DMPTZBOXSA-N
XLogP2.61
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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-(1,3,4,6,9,9a-hexahydropyrido[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 90430544) is tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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-(1,3,4,6,9,9a-hexahydropyrido[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-(1,3,4,6,9,9a-hexahydropyrido[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(C2=CCN3CCOCC3C2)cc1F)C(N)=O.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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 QELSSOPWFQQLCC-DMPTZBOXSA-N. The full InChI is InChI=1S/C29H39FN4O5/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/h4-5,8,14,20-22,24-25H,6-7,9-13,15-16H2,1-3H3,(H2,31,35)(H,32,36)/t20-,21+,22?,24-,25-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(2S)-3-[4-(1,3,4,6,9,9a-hexahydropyrido[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-(1,3,4,6,9,9a-hexahydropyrido[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 542.65 g/mol, XLogP of 2.61, 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-(1,3,4,6,9,9a-hexahydropyrido[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 90430544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).