3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C10H17N3O4 — CID 87514376

IUPAC3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESN/C(=N/O)C1COC2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C10H17N3O4/c11-8(12-16)7-5-10(17-6-7)1-3-13(4-2-10)9(14)15/h7,16H,1-6H2,(H2,11,12)(H,14,15)
InChIKeyDFMFOHWMIKNUFX-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.28
Rot. Bonds1

About 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 87514376) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID87514376
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESN/C(=N/O)C1COC2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C10H17N3O4/c11-8(12-16)7-5-10(17-6-7)1-3-13(4-2-10)9(14)15/h7,16H,1-6H2,(H2,11,12)(H,14,15)
InChIKeyDFMFOHWMIKNUFX-UHFFFAOYSA-N
XLogP0.28
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 86657867
(3S)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 68609344
3-amino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylic acid
CID 146302873
(3R)-3-[cyclopentanecarbonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135237356
(3Z)-3-hydroxyimino-1-oxa-9-azaspiro[5.5]undecane-9-carboxylic acid
CID 146302860
1-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 155879884
2-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 66665348
3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 126527325
acetic acid;2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 118562479
ethyl (3R)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 93487951
ethyl (3S)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 93487950
2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid
CID 90488086

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 87514376) is 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is N/C(=N/O)C1COC2(CCN(C(=O)O)CC2)C1.
What is the InChIKey of 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is DFMFOHWMIKNUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c11-8(12-16)7-5-10(17-6-7)1-3-13(4-2-10)9(14)15/h7,16H,1-6H2,(H2,11,12)(H,14,15).
What are the key properties of 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.28, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N'-hydroxycarbamimidoyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 87514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).