3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid

C13H21NO3 — CID 64766733

IUPAC3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CC=CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14(9-8-11(15)16)12(17)10-6-4-5-7-10/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyHJIFKITXHASJAI-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.05
Rot. Bonds4

About 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid

3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid (PubChem CID 64766733) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid
PubChem CID64766733
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1CC=CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14(9-8-11(15)16)12(17)10-6-4-5-7-10/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyHJIFKITXHASJAI-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid (CID 64766733) is 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)C1CC=CC1.
What is the InChIKey of 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid?
The InChIKey is HJIFKITXHASJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)14(9-8-11(15)16)12(17)10-6-4-5-7-10/h4-5,10H,6-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid?
3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(cyclopent-3-ene-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 64766733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).