ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate

C20H28N4O4 — CID 23435669

IUPACethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(CCCC(=O)OCC)CC3)OC2=O)cc1
InChIInChI=1S/C20H28N4O4/c1-2-27-17(25)4-3-11-23-12-9-20(10-13-23)14-24(19(26)28-20)16-7-5-15(6-8-16)18(21)22/h5-8H,2-4,9-14H2,1H3,(H3,21,22)
InChIKeyIDCHIVVPYUPNRT-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.11
Rot. Bonds7

About ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate

ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate (PubChem CID 23435669) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
PubChem CID23435669
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nameethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(CCCC(=O)OCC)CC3)OC2=O)cc1
InChIInChI=1S/C20H28N4O4/c1-2-27-17(25)4-3-11-23-12-9-20(10-13-23)14-24(19(26)28-20)16-7-5-15(6-8-16)18(21)22/h5-8H,2-4,9-14H2,1H3,(H3,21,22)
InChIKeyIDCHIVVPYUPNRT-UHFFFAOYSA-N
XLogP2.11
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-cyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
CID 23435705
ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride
CID 23435744
ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate
CID 22975764
4-[3-(4-isocyanophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoic acid
CID 20686989
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane
CID 162196373
4-[8-[[5-ethoxy-4-methyl-2-(4-methylpyrazol-1-yl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765305

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
The IUPAC name of ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate (CID 23435669) is ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate is [H]/N=C(\N)c1ccc(N2CC3(CCN(CCCC(=O)OCC)CC3)OC2=O)cc1.
What is the InChIKey of ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
The InChIKey is IDCHIVVPYUPNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-2-27-17(25)4-3-11-23-12-9-20(10-13-23)14-24(19(26)28-20)16-7-5-15(6-8-16)18(21)22/h5-8H,2-4,9-14H2,1H3,(H3,21,22).
What are the key properties of ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate?
ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate has a molecular weight of 388.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate is sourced from PubChem (CID 23435669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).