2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

C18H22N4O5 — CID 22975616

IUPAC2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1
InChIInChI=1S/C18H22N4O5/c19-16(20)13-3-1-12(2-4-13)9-14(23)21-7-5-18(6-8-21)11-22(10-15(24)25)17(26)27-18/h1-4H,5-11H2,(H3,19,20)(H,24,25)
InChIKeyRLMRYKCKFNFBIN-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.41
Rot. Bonds5

About 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 22975616) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID22975616
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CC(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1
InChIInChI=1S/C18H22N4O5/c19-16(20)13-3-1-12(2-4-13)9-14(23)21-7-5-18(6-8-21)11-22(10-15(24)25)17(26)27-18/h1-4H,5-11H2,(H3,19,20)(H,24,25)
InChIKeyRLMRYKCKFNFBIN-UHFFFAOYSA-N
XLogP0.41
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid (CID 22975616) is 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid is [H]/N=C(\N)c1ccc(CC(=O)N2CCC3(CC2)CN(CC(=O)O)C(=O)O3)cc1.
What is the InChIKey of 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is RLMRYKCKFNFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c19-16(20)13-3-1-12(2-4-13)9-14(23)21-7-5-18(6-8-21)11-22(10-15(24)25)17(26)27-18/h1-4H,5-11H2,(H3,19,20)(H,24,25).
What are the key properties of 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid?
2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 374.40 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(4-carbamimidoylphenyl)acetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 22975616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).