3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid

C17H22N4O3 — CID 22975642

IUPAC3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C17H22N4O3/c18-16(19)13-3-1-12(2-4-13)14-11-17(24-20-14)6-9-21(10-7-17)8-5-15(22)23/h1-4H,5-11H2,(H3,18,19)(H,22,23)
InChIKeyCVFBLSMDVQRPHD-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.40
Rot. Bonds5

About 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid

3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid (PubChem CID 22975642) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid
PubChem CID22975642
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C17H22N4O3/c18-16(19)13-3-1-12(2-4-13)14-11-17(24-20-14)6-9-21(10-7-17)8-5-15(22)23/h1-4H,5-11H2,(H3,18,19)(H,22,23)
InChIKeyCVFBLSMDVQRPHD-UHFFFAOYSA-N
XLogP1.40
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[1-[2-[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]piperidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 44359533
(1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidin-2-yl)-acetic acid; TFA
CID 10384651
2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164885961
2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 164885967
1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-3-carboxylic acid; TFA
CID 44359535
1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxazol-5-yl]-acetyl}-piperidine-4-carboxylic acid; TFA
CID 44359630
Fluoro 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]acetate
CID 141863664
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9798261
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetic acid
CID 9820264
2-[1-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]oxyacetic acid
CID 9820265
2-[1-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 9843963
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylidene]piperidin-1-yl]acetic acid
CID 9862870

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid?
The IUPAC name of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid (CID 22975642) is 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid is [H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCC(=O)O)CC3)C2)cc1.
What is the InChIKey of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid?
The InChIKey is CVFBLSMDVQRPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c18-16(19)13-3-1-12(2-4-13)14-11-17(24-20-14)6-9-21(10-7-17)8-5-15(22)23/h1-4H,5-11H2,(H3,18,19)(H,22,23).
What are the key properties of 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid?
3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid has a molecular weight of 330.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoic acid is sourced from PubChem (CID 22975642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).