2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid

C9H13NO3 — CID 79848627

IUPAC2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid
SMILESC=CC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C9H13NO3/c1-2-7(11)10-9(4-3-5-9)6-8(12)13/h2H,1,3-6H2,(H,10,11)(H,12,13)
InChIKeyKVUMRRFVCKWBDF-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.69
Rot. Bonds4

About 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid

2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid (PubChem CID 79848627) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid
PubChem CID79848627
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid
SMILESC=CC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C9H13NO3/c1-2-7(11)10-9(4-3-5-9)6-8(12)13/h2H,1,3-6H2,(H,10,11)(H,12,13)
InChIKeyKVUMRRFVCKWBDF-UHFFFAOYSA-N
XLogP0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
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 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid (CID 79848627) is 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid is C=CC(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid?
The InChIKey is KVUMRRFVCKWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-7(11)10-9(4-3-5-9)6-8(12)13/h2H,1,3-6H2,(H,10,11)(H,12,13).
What are the key properties of 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid?
2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid has a molecular weight of 183.21 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(prop-2-enoylamino)cyclobutyl]acetic acid is sourced from PubChem (CID 79848627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).