4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid

C11H17NO3 — CID 115729898

IUPAC4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)/C=C/C1CC1
InChIInChI=1S/C11H17NO3/c1-12(8-2-3-11(14)15)10(13)7-6-9-4-5-9/h6-7,9H,2-5,8H2,1H3,(H,14,15)/b7-6+
InChIKeyNBYKYBPIWVKUPG-VOTSOKGWSA-N
MW211.26 g/mol
LogP1.28
Rot. Bonds6

About 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid

4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid (PubChem CID 115729898) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid
PubChem CID115729898
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)/C=C/C1CC1
InChIInChI=1S/C11H17NO3/c1-12(8-2-3-11(14)15)10(13)7-6-9-4-5-9/h6-7,9H,2-5,8H2,1H3,(H,14,15)/b7-6+
InChIKeyNBYKYBPIWVKUPG-VOTSOKGWSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid (CID 115729898) is 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)/C=C/C1CC1.
What is the InChIKey of 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid?
The InChIKey is NBYKYBPIWVKUPG-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12(8-2-3-11(14)15)10(13)7-6-9-4-5-9/h6-7,9H,2-5,8H2,1H3,(H,14,15)/b7-6+.
What are the key properties of 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid?
4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid is sourced from PubChem (CID 115729898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).