tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate

C28H41N3O7 — CID 68588473

IUPACtert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(Oc2cc(C(C)(C)C)nc(OC)n2)CC1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H41N3O7/c1-10-16-15-28(16,24(34)36-11-2)31-22(32)18-12-17(13-19(18)23(33)38-27(6,7)8)37-21-14-20(26(3,4)5)29-25(30-21)35-9/h10,14,16-19H,1,11-13,15H2,2-9H3,(H,31,32)
InChIKeyMMEVPQLPWJWZJQ-UHFFFAOYSA-N
MW531.65 g/mol
LogP3.52
Rot. Bonds9

About tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate

tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate (PubChem CID 68588473) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate
PubChem CID68588473
Molecular FormulaC28H41N3O7
Molecular Weight531.65 g/mol
Exact Mass531.29
IUPAC Nametert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate
SMILESC=CC1CC1(NC(=O)C1CC(Oc2cc(C(C)(C)C)nc(OC)n2)CC1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C28H41N3O7/c1-10-16-15-28(16,24(34)36-11-2)31-22(32)18-12-17(13-19(18)23(33)38-27(6,7)8)37-21-14-20(26(3,4)5)29-25(30-21)35-9/h10,14,16-19H,1,11-13,15H2,2-9H3,(H,31,32)
InChIKeyMMEVPQLPWJWZJQ-UHFFFAOYSA-N
XLogP3.52
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate (CID 68588473) is tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate is C=CC1CC1(NC(=O)C1CC(Oc2cc(C(C)(C)C)nc(OC)n2)CC1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate?
The InChIKey is MMEVPQLPWJWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-10-16-15-28(16,24(34)36-11-2)31-22(32)18-12-17(13-19(18)23(33)38-27(6,7)8)37-21-14-20(26(3,4)5)29-25(30-21)35-9/h10,14,16-19H,1,11-13,15H2,2-9H3,(H,31,32).
What are the key properties of tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate?
tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 68588473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).