2-(oxan-4-ylmethylideneamino)acetic acid

C8H13NO3 — CID 68818003

IUPAC2-(oxan-4-ylmethylideneamino)acetic acid
SMILESO=C(O)C/N=C/C1CCOCC1
InChIInChI=1S/C8H13NO3/c10-8(11)6-9-5-7-1-3-12-4-2-7/h5,7H,1-4,6H2,(H,10,11)/b9-5+
InChIKeyLSNHQLFKRODLFZ-WEVVVXLNSA-N
MW171.20 g/mol
LogP0.57
Rot. Bonds3

About 2-(oxan-4-ylmethylideneamino)acetic acid

2-(oxan-4-ylmethylideneamino)acetic acid (PubChem CID 68818003) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(oxan-4-ylmethylideneamino)acetic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethylideneamino)acetic acid
PubChem CID68818003
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-(oxan-4-ylmethylideneamino)acetic acid
SMILESO=C(O)C/N=C/C1CCOCC1
InChIInChI=1S/C8H13NO3/c10-8(11)6-9-5-7-1-3-12-4-2-7/h5,7H,1-4,6H2,(H,10,11)/b9-5+
InChIKeyLSNHQLFKRODLFZ-WEVVVXLNSA-N
XLogP0.57
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(Tetrahydro-pyran-4-yl)-eth-(e)-ylideneamino]-acetic acid tert-butyl ester
CID 59249246
2-[[Methoxy(oxan-4-yl)methylidene]amino]acetic acid
CID 67131842
2-[(4-Methoxy-3-methylbutylidene)amino]acetic acid
CID 87580006
2-[[2-Methoxy-2-(oxan-4-yl)ethylidene]amino]acetic acid
CID 91601524

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethylideneamino)acetic acid?
The IUPAC name of 2-(oxan-4-ylmethylideneamino)acetic acid (CID 68818003) is 2-(oxan-4-ylmethylideneamino)acetic acid.
What is the SMILES notation for 2-(oxan-4-ylmethylideneamino)acetic acid?
The canonical SMILES for 2-(oxan-4-ylmethylideneamino)acetic acid is O=C(O)C/N=C/C1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethylideneamino)acetic acid?
The InChIKey is LSNHQLFKRODLFZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H13NO3/c10-8(11)6-9-5-7-1-3-12-4-2-7/h5,7H,1-4,6H2,(H,10,11)/b9-5+.
What are the key properties of 2-(oxan-4-ylmethylideneamino)acetic acid?
2-(oxan-4-ylmethylideneamino)acetic acid has a molecular weight of 171.20 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethylideneamino)acetic acid is sourced from PubChem (CID 68818003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).