3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate

C19H25NO7 — CID 170230873

IUPAC3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)C(C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C19H25NO7/c1-5-11-26-17(22)19(18(23)27-12-6-2)15(16(21)25-4)20(19)13-7-9-14(24-3)10-8-13/h7-10,15H,5-6,11-12H2,1-4H3
InChIKeyVIBGCBRIWUMRGW-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.70
Rot. Bonds9

About 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate

3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate (PubChem CID 170230873) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate
PubChem CID170230873
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)C(C(=O)OC)N1c1ccc(OC)cc1
InChIInChI=1S/C19H25NO7/c1-5-11-26-17(22)19(18(23)27-12-6-2)15(16(21)25-4)20(19)13-7-9-14(24-3)10-8-13/h7-10,15H,5-6,11-12H2,1-4H3
InChIKeyVIBGCBRIWUMRGW-UHFFFAOYSA-N
XLogP1.70
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate?
The IUPAC name of 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate (CID 170230873) is 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate.
What is the SMILES notation for 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate?
The canonical SMILES for 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate is CCCOC(=O)C1(C(=O)OCCC)C(C(=O)OC)N1c1ccc(OC)cc1.
What is the InChIKey of 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate?
The InChIKey is VIBGCBRIWUMRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-5-11-26-17(22)19(18(23)27-12-6-2)15(16(21)25-4)20(19)13-7-9-14(24-3)10-8-13/h7-10,15H,5-6,11-12H2,1-4H3.
What are the key properties of 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate?
3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 2-O,2-O'-dipropyl 1-(4-methoxyphenyl)aziridine-2,2,3-tricarboxylate is sourced from PubChem (CID 170230873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).