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

C29H39FN4O4 — CID 90430562

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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([C@H]2CCN3CCOC[C@H]3C2)cc1F
InChIInChI=1S/C29H39FN4O4/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/h4-5,15,19,21-24,26H,6-14,17H2,1-3H3,(H,32,35)/t19-,21-,22-,23+,24+,26-/m0/s1
InChIKeyGNDDHYSIMWPLGR-IBDCHENASA-N
MW526.65 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430562) has the molecular formula C29H39FN4O4 and a molecular weight of 526.65 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90430562
Molecular FormulaC29H39FN4O4
Molecular Weight526.65 g/mol
Exact Mass526.30
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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([C@H]2CCN3CCOC[C@H]3C2)cc1F
InChIInChI=1S/C29H39FN4O4/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/h4-5,15,19,21-24,26H,6-14,17H2,1-3H3,(H,32,35)/t19-,21-,22-,23+,24+,26-/m0/s1
InChIKeyGNDDHYSIMWPLGR-IBDCHENASA-N
XLogP3.74
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-cyanoethyl]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-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430562) is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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([C@H]2CCN3CCOC[C@H]3C2)cc1F.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GNDDHYSIMWPLGR-IBDCHENASA-N. The full InChI is InChI=1S/C29H39FN4O4/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/h4-5,15,19,21-24,26H,6-14,17H2,1-3H3,(H,32,35)/t19-,21-,22-,23+,24+,26-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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 526.65 g/mol, XLogP of 3.74, 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-[(8S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[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 90430562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).