[[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate

C24H30FN3O5 — CID 170128379

IUPAC[[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
SMILESCC(C)(C)OC(=O)N(OC(=O)c1ccccc1)c1cc([C@@H]2CCC(=O)[C@@H]2F)nn1C(C)(C)C
InChIInChI=1S/C24H30FN3O5/c1-23(2,3)28-19(14-17(26-28)16-12-13-18(29)20(16)25)27(22(31)32-24(4,5)6)33-21(30)15-10-8-7-9-11-15/h7-11,14,16,20H,12-13H2,1-6H3/t16-,20+/m0/s1
InChIKeyOKWBAVNXECERSK-OXJNMPFZSA-N
MW459.52 g/mol
LogP4.94
Rot. Bonds3

About [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate

[[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate (PubChem CID 170128379) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate.

Molecular Properties

Compound Name[[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
PubChem CID170128379
Molecular FormulaC24H30FN3O5
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name[[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
SMILESCC(C)(C)OC(=O)N(OC(=O)c1ccccc1)c1cc([C@@H]2CCC(=O)[C@@H]2F)nn1C(C)(C)C
InChIInChI=1S/C24H30FN3O5/c1-23(2,3)28-19(14-17(26-28)16-12-13-18(29)20(16)25)27(22(31)32-24(4,5)6)33-21(30)15-10-8-7-9-11-15/h7-11,14,16,20H,12-13H2,1-6H3/t16-,20+/m0/s1
InChIKeyOKWBAVNXECERSK-OXJNMPFZSA-N
XLogP4.94
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
The IUPAC name of [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate (CID 170128379) is [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate.
What is the SMILES notation for [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
The canonical SMILES for [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate is CC(C)(C)OC(=O)N(OC(=O)c1ccccc1)c1cc([C@@H]2CCC(=O)[C@@H]2F)nn1C(C)(C)C.
What is the InChIKey of [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
The InChIKey is OKWBAVNXECERSK-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-23(2,3)28-19(14-17(26-28)16-12-13-18(29)20(16)25)27(22(31)32-24(4,5)6)33-21(30)15-10-8-7-9-11-15/h7-11,14,16,20H,12-13H2,1-6H3/t16-,20+/m0/s1.
What are the key properties of [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
[[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate has a molecular weight of 459.52 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-tert-butyl-3-[(1S,2R)-2-fluoro-3-oxocyclopentyl]pyrazol-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate is sourced from PubChem (CID 170128379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).