tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C26H35N3O4 — CID 167699751

IUPACtert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1c(Oc2ccccc2)ccc(N)c1N1CCOC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C26H35N3O4/c1-19-22(32-20-8-6-5-7-9-20)11-10-21(27)23(19)29-16-17-31-26(18-29)12-14-28(15-13-26)24(30)33-25(2,3)4/h5-11H,12-18,27H2,1-4H3
InChIKeyYEUKPRDOOFHNNW-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 167699751) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID167699751
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1c(Oc2ccccc2)ccc(N)c1N1CCOC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C26H35N3O4/c1-19-22(32-20-8-6-5-7-9-20)11-10-21(27)23(19)29-16-17-31-26(18-29)12-14-28(15-13-26)24(30)33-25(2,3)4/h5-11H,12-18,27H2,1-4H3
InChIKeyYEUKPRDOOFHNNW-UHFFFAOYSA-N
XLogP4.98
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 167699751) is tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is Cc1c(Oc2ccccc2)ccc(N)c1N1CCOC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is YEUKPRDOOFHNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19-22(32-20-8-6-5-7-9-20)11-10-21(27)23(19)29-16-17-31-26(18-29)12-14-28(15-13-26)24(30)33-25(2,3)4/h5-11H,12-18,27H2,1-4H3.
What are the key properties of tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-2-methyl-3-phenoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 167699751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).