ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate

C18H24N2O5 — CID 3364721

IUPACethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C18H24N2O5/c1-2-23-16(21)14-4-6-15(7-5-14)19-17(22)20-10-8-18(9-11-20)24-12-3-13-25-18/h4-7H,2-3,8-13H2,1H3,(H,19,22)
InChIKeyQHGUJHKGSHRODR-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.62
Rot. Bonds3

About ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate

ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate (PubChem CID 3364721) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate
PubChem CID3364721
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C18H24N2O5/c1-2-23-16(21)14-4-6-15(7-5-14)19-17(22)20-10-8-18(9-11-20)24-12-3-13-25-18/h4-7H,2-3,8-13H2,1H3,(H,19,22)
InChIKeyQHGUJHKGSHRODR-UHFFFAOYSA-N
XLogP2.62
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989746
propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
ethyl 4-[[(5S)-2,9-diazaspiro[4.5]decane-2-carbonyl]amino]benzoate
CID 95221832
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
N-(4-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2207260
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
N-(4-propan-2-ylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3789678
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
CID 44902452
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
ethyl 4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
CID 81400595
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate?
The IUPAC name of ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate (CID 3364721) is ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)OCCCO3)cc1.
What is the InChIKey of ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate?
The InChIKey is QHGUJHKGSHRODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-23-16(21)14-4-6-15(7-5-14)19-17(22)20-10-8-18(9-11-20)24-12-3-13-25-18/h4-7H,2-3,8-13H2,1H3,(H,19,22).
What are the key properties of ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate?
ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate has a molecular weight of 348.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate is sourced from PubChem (CID 3364721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).