tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C23H31F2N5O5 — CID 164780091

About tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164780091) has the molecular formula C23H31F2N5O5 and a molecular weight of 495.53 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164780091
• Molecular Formula: C23H31F2N5O5
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.23
• IUPAC Name: tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(C#C)nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31F2N5O5/c1-10-16-17(26-8)18(28(9)20(31)34-22(2,3)4)30(27-16)14-11-15(13-33-19(24)25)29(12-14)21(32)35-23(5,6)7/h1,14-15,19H,11-13H2,2-7,9H3/t14-,15+/m0/s1
• InChIKey: SRJMSADPOINYGG-LSDHHAIUSA-N
• XLogP: 4.58
• TPSA: 90.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 164780091) is tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1c(C#C)nn([C@H]2C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is SRJMSADPOINYGG-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H31F2N5O5/c1-10-16-17(26-8)18(28(9)20(31)34-22(2,3)4)30(27-16)14-11-15(13-33-19(24)25)29(12-14)21(32)35-23(5,6)7/h1,14-15,19H,11-13H2,2-7,9H3/t14-,15+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-(difluoromethoxymethyl)-4-[3-ethynyl-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).