tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate

C29H38FN3O5 — CID 137474482

IUPACtert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OC(C)(C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H38FN3O5/c1-28(2,3)38-27(35)33-16-20(17-33)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23(21(25)15-31)32-26-8-6-7-11-36-26/h9-10,12-15,20,26,31-32,34H,6-8,11,16-17H2,1-5H3/b31-15+
InChIKeyIKESDNYTZXGYMU-IBBHUPRXSA-N
MW527.64 g/mol
LogP6.16
Rot. Bonds7

About tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate (PubChem CID 137474482) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate
PubChem CID137474482
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OC(C)(C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H38FN3O5/c1-28(2,3)38-27(35)33-16-20(17-33)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23(21(25)15-31)32-26-8-6-7-11-36-26/h9-10,12-15,20,26,31-32,34H,6-8,11,16-17H2,1-5H3/b31-15+
InChIKeyIKESDNYTZXGYMU-IBBHUPRXSA-N
XLogP6.16
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate (CID 137474482) is tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OC(C)(C)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate?
The InChIKey is IKESDNYTZXGYMU-IBBHUPRXSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-28(2,3)38-27(35)33-16-20(17-33)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23(21(25)15-31)32-26-8-6-7-11-36-26/h9-10,12-15,20,26,31-32,34H,6-8,11,16-17H2,1-5H3/b31-15+.
What are the key properties of tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate has a molecular weight of 527.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[5-(3-fluoro-4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]propan-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 137474482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).