tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H37FN4O4 — CID 90430237

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]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](C#N)Cc1ccc(C2=CCN3CCOCC3C2)cc1F
InChIInChI=1S/C29H37FN4O4/c1-29(2,3)38-28(36)34-23-7-6-21(14-23)26(34)27(35)32-22(16-31)12-20-5-4-18(15-25(20)30)19-8-9-33-10-11-37-17-24(33)13-19/h4-5,8,15,21-24,26H,6-7,9-14,17H2,1-3H3,(H,32,35)/t21-,22-,23+,24?,26-/m0/s1
InChIKeyMMQMFSBOGDAPAS-UAGMRCQHSA-N
MW524.64 g/mol
LogP3.65
Rot. Bonds5

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

tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430237) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430237
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]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](C#N)Cc1ccc(C2=CCN3CCOCC3C2)cc1F
InChIInChI=1S/C29H37FN4O4/c1-29(2,3)38-28(36)34-23-7-6-21(14-23)26(34)27(35)32-22(16-31)12-20-5-4-18(15-25(20)30)19-8-9-33-10-11-37-17-24(33)13-19/h4-5,8,15,21-24,26H,6-7,9-14,17H2,1-3H3,(H,32,35)/t21-,22-,23+,24?,26-/m0/s1
InChIKeyMMQMFSBOGDAPAS-UAGMRCQHSA-N
XLogP3.65
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]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-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430237) is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]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](C#N)Cc1ccc(C2=CCN3CCOCC3C2)cc1F.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MMQMFSBOGDAPAS-UAGMRCQHSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-29(2,3)38-28(36)34-23-7-6-21(14-23)26(34)27(35)32-22(16-31)12-20-5-4-18(15-25(20)30)19-8-9-33-10-11-37-17-24(33)13-19/h4-5,8,15,21-24,26H,6-7,9-14,17H2,1-3H3,(H,32,35)/t21-,22-,23+,24?,26-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 3.65, 5 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-[[(1S)-2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).