tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate

C32H36ClFN6O7 — CID 178044732

About tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 178044732) has the molecular formula C32H36ClFN6O7 and a molecular weight of 671.13 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate
• PubChem CID: 178044732
• Molecular Formula: C32H36ClFN6O7
• Molecular Weight: 671.13 g/mol
• Exact Mass: 670.23
• IUPAC Name: tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate
• SMILES: CC(Oc1cc(Cl)nc(/C(=N\O)C2CCCC3(CCCc4ccc([N+](=O)[O-])c(C#N)c43)C2=O)n1)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H36ClFN6O7/c1-17(27-21(34)11-14-39(27)30(42)47-31(2,3)4)46-24-15-23(33)36-29(37-24)26(38-43)19-8-6-13-32(28(19)41)12-5-7-18-9-10-22(40(44)45)20(16-35)25(18)32/h9-10,15,17,19,21,27,43H,5-8,11-14H2,1-4H3/b38-26-/t17?,19?,21-,27+,32?/m0/s1
• InChIKey: XYRDWKVDBIECAX-SEWSLGHBSA-N
• XLogP: 5.85
• TPSA: 181.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.13
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate (CID 178044732) is tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate is CC(Oc1cc(Cl)nc(/C(=N\O)C2CCCC3(CCCc4ccc([N+](=O)[O-])c(C#N)c43)C2=O)n1)[C@@H]1[C@@H](F)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate?

The InChIKey is XYRDWKVDBIECAX-SEWSLGHBSA-N. The full InChI is InChI=1S/C32H36ClFN6O7/c1-17(27-21(34)11-14-39(27)30(42)47-31(2,3)4)46-24-15-23(33)36-29(37-24)26(38-43)19-8-6-13-32(28(19)41)12-5-7-18-9-10-22(40(44)45)20(16-35)25(18)32/h9-10,15,17,19,21,27,43H,5-8,11-14H2,1-4H3/b38-26-/t17?,19?,21-,27+,32?/m0/s1.

What are the key properties of tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate?

tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 671.13 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S)-2-[1-[6-chloro-2-[(Z)-C-(5-cyano-6-nitro-2'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexane]-1'-yl)-N-hydroxycarbonimidoyl]pyrimidin-4-yl]oxyethyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 178044732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).