tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C32H40N4O5 — CID 130439742

About tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130439742) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 130439742
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NC(C#N)Cc1ccc2c(c1)c1ccccc1n2C(O)OC(C)(C)C
• InChI: InChI=1S/C32H40N4O5/c1-31(2,3)40-29(38)35-22-13-12-20(17-22)27(35)28(37)34-21(18-33)15-19-11-14-26-24(16-19)23-9-7-8-10-25(23)36(26)30(39)41-32(4,5)6/h7-11,14,16,20-22,27,30,39H,12-13,15,17H2,1-6H3,(H,34,37)/t20-,21?,22+,27-,30?/m0/s1
• InChIKey: ULEVYXAIVRHHSI-TYKNDTNLSA-N
• XLogP: 5.40
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 130439742) is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]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)NC(C#N)Cc1ccc2c(c1)c1ccccc1n2C(O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ULEVYXAIVRHHSI-TYKNDTNLSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-31(2,3)40-29(38)35-22-13-12-20(17-22)27(35)28(37)34-21(18-33)15-19-11-14-26-24(16-19)23-9-7-8-10-25(23)36(26)30(39)41-32(4,5)6/h7-11,14,16,20-22,27,30,39H,12-13,15,17H2,1-6H3,(H,34,37)/t20-,21?,22+,27-,30?/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130439742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).