ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate

C18H24N2O4 — CID 72940176

IUPACethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2COC3(CCCC3)C2)cc1
InChIInChI=1S/C18H24N2O4/c1-2-23-16(21)13-5-7-14(8-6-13)19-17(22)20-15-11-18(24-12-15)9-3-4-10-18/h5-8,15H,2-4,9-12H2,1H3,(H2,19,20,22)
InChIKeyGUCPNVJEJKCGPM-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate

ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate (PubChem CID 72940176) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
PubChem CID72940176
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2COC3(CCCC3)C2)cc1
InChIInChI=1S/C18H24N2O4/c1-2-23-16(21)13-5-7-14(8-6-13)19-17(22)20-15-11-18(24-12-15)9-3-4-10-18/h5-8,15H,2-4,9-12H2,1H3,(H2,19,20,22)
InChIKeyGUCPNVJEJKCGPM-UHFFFAOYSA-N
XLogP3.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-[(3R)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97437962
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
CID 125165960
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457
1-(1,3-benzodioxol-5-yl)-3-[(3S)-1-oxaspiro[4.5]decan-3-yl]urea
CID 125161745
ethyl 4-[(1-phenylcyclohexyl)methylcarbamoylamino]benzoate
CID 14977501
1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97438150
1-[2-(2-ethoxyethoxy)phenyl]-3-[(3S)-1-oxaspiro[4.4]nonan-3-yl]urea
CID 97434869
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 6-[3-(5-oxaspiro[3.4]octan-7-ylamino)azetidin-1-yl]pyridine-3-carboxylate
CID 167823796
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate (CID 72940176) is ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NC2COC3(CCCC3)C2)cc1.
What is the InChIKey of ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate?
The InChIKey is GUCPNVJEJKCGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-2-23-16(21)13-5-7-14(8-6-13)19-17(22)20-15-11-18(24-12-15)9-3-4-10-18/h5-8,15H,2-4,9-12H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate?
ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate has a molecular weight of 332.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-oxaspiro[4.4]nonan-3-ylcarbamoylamino)benzoate is sourced from PubChem (CID 72940176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).