1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol

C53H76N2O9S — CID 161366224

About 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol (PubChem CID 161366224) has the molecular formula C53H76N2O9S and a molecular weight of 917.26 g/mol. Its IUPAC name is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
• PubChem CID: 161366224
• Molecular Formula: C53H76N2O9S
• Molecular Weight: 917.26 g/mol
• Exact Mass: 916.53
• IUPAC Name: 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol
• SMILES: C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(C)C)cc3)c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C35H38O5.C7H13NO.C6H13N.C5H12O3S/c1-4-27(36)21-39-29-17-13-25(14-18-29)35(33-11-7-5-9-31(33)32-10-6-8-12-34(32)35)26-15-19-30(20-16-26)40-23-28(37)22-38-24(2)3;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7/h5-20,24,27-28,36-37H,4,21-23H2,1-3H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3
• InChIKey: VPVQNWRWAQROIY-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.26
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol?

The IUPAC name of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol (CID 161366224) is 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol.

What is the SMILES notation for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol?

The canonical SMILES for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol is C=CC(=O)NC(C)(C)C.CC(C)(C)N1CC1.CC(C)(C)OS(C)(=O)=O.CCC(O)COc1ccc(C2(c3ccc(OCC(O)COC(C)C)cc3)c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol?

The InChIKey is VPVQNWRWAQROIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O5.C7H13NO.C6H13N.C5H12O3S/c1-4-27(36)21-39-29-17-13-25(14-18-29)35(33-11-7-5-9-31(33)32-10-6-8-12-34(32)35)26-15-19-30(20-16-26)40-23-28(37)22-38-24(2)3;1-5-6(9)8-7(2,3)4;1-6(2,3)7-4-5-7;1-5(2,3)8-9(4,6)7/h5-20,24,27-28,36-37H,4,21-23H2,1-3H3;5H,1H2,2-4H3,(H,8,9);4-5H2,1-3H3;1-4H3.

What are the key properties of 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol?

1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol has a molecular weight of 917.26 g/mol, XLogP of 9.31, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylaziridine;tert-butyl methanesulfonate;N-tert-butylprop-2-enamide;1-[4-[9-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]fluoren-9-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 161366224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).