2-(butan-2-ylideneamino)oxypropanoic acid

C7H13NO3 — CID 155659771

IUPAC2-(butan-2-ylideneamino)oxypropanoic acid
SMILESCCC(C)=NOC(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-4-5(2)8-11-6(3)7(9)10/h6H,4H2,1-3H3,(H,9,10)
InChIKeyPMUDMNDRFUSSMZ-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.26
Rot. Bonds4

About 2-(butan-2-ylideneamino)oxypropanoic acid

2-(butan-2-ylideneamino)oxypropanoic acid (PubChem CID 155659771) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-(butan-2-ylideneamino)oxypropanoic acid.

Molecular Properties

Compound Name2-(butan-2-ylideneamino)oxypropanoic acid
PubChem CID155659771
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-(butan-2-ylideneamino)oxypropanoic acid
SMILESCCC(C)=NOC(C)C(=O)O
InChIInChI=1S/C7H13NO3/c1-4-5(2)8-11-6(3)7(9)10/h6H,4H2,1-3H3,(H,9,10)
InChIKeyPMUDMNDRFUSSMZ-UHFFFAOYSA-N
XLogP1.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 23534073
CID 23534073
1-[(E)-butan-2-ylideneamino]oxypropan-2-ol
CID 18931756
(butan-2-ylideneamino) carbamate
CID 54343836
[(E)-butan-2-ylideneamino] carbonochloridate
CID 11051834
(E)-N-methoxybutan-2-imine;methyl acetate
CID 91150497
2-ethoxypropanoic acid;methane
CID 160636954
(2S)-2-(2-ethoxypropoxy)propanoic acid
CID 151300849
N-(2-methylbutoxy)butan-2-imine
CID 123385525
N-ethoxybutan-2-imine
CID 54202913
acetic acid;N-butan-2-ylidenehydroxylamine
CID 175319893
(2S)-2-acetyloxypropanoic acid
CID 6326324
O-(butan-2-ylideneamino)hydroxylamine
CID 141086083

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylideneamino)oxypropanoic acid?
The IUPAC name of 2-(butan-2-ylideneamino)oxypropanoic acid (CID 155659771) is 2-(butan-2-ylideneamino)oxypropanoic acid.
What is the SMILES notation for 2-(butan-2-ylideneamino)oxypropanoic acid?
The canonical SMILES for 2-(butan-2-ylideneamino)oxypropanoic acid is CCC(C)=NOC(C)C(=O)O.
What is the InChIKey of 2-(butan-2-ylideneamino)oxypropanoic acid?
The InChIKey is PMUDMNDRFUSSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4-5(2)8-11-6(3)7(9)10/h6H,4H2,1-3H3,(H,9,10).
What are the key properties of 2-(butan-2-ylideneamino)oxypropanoic acid?
2-(butan-2-ylideneamino)oxypropanoic acid has a molecular weight of 159.18 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylideneamino)oxypropanoic acid is sourced from PubChem (CID 155659771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).