2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid

C8H15NO3 — CID 103261595

IUPAC2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid
SMILESC=C(CNOCC(C)C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-6(2)5-12-9-4-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyBKKWHKAJIRCLEC-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.80
Rot. Bonds6

About 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid

2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid (PubChem CID 103261595) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid
PubChem CID103261595
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid
SMILESC=C(CNOCC(C)C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-6(2)5-12-9-4-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyBKKWHKAJIRCLEC-UHFFFAOYSA-N
XLogP0.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid (CID 103261595) is 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid is C=C(CNOCC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid?
The InChIKey is BKKWHKAJIRCLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(2)5-12-9-4-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid?
2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropoxyamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103261595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).