4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid

C16H20N2O3 — CID 122022780

IUPAC4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)N1Cc2ccccc2C2(CC2)C1
InChIInChI=1S/C16H20N2O3/c19-14(20)6-3-9-17-15(21)18-10-12-4-1-2-5-13(12)16(11-18)7-8-16/h1-2,4-5H,3,6-11H2,(H,17,21)(H,19,20)
InChIKeyGKHPNJXTILXQSG-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.11
Rot. Bonds4

About 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid

4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid (PubChem CID 122022780) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
PubChem CID122022780
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)N1Cc2ccccc2C2(CC2)C1
InChIInChI=1S/C16H20N2O3/c19-14(20)6-3-9-17-15(21)18-10-12-4-1-2-5-13(12)16(11-18)7-8-16/h1-2,4-5H,3,6-11H2,(H,17,21)(H,19,20)
InChIKeyGKHPNJXTILXQSG-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid?
The IUPAC name of 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid (CID 122022780) is 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid.
What is the SMILES notation for 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid?
The canonical SMILES for 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid is O=C(O)CCCNC(=O)N1Cc2ccccc2C2(CC2)C1.
What is the InChIKey of 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid?
The InChIKey is GKHPNJXTILXQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-14(20)6-3-9-17-15(21)18-10-12-4-1-2-5-13(12)16(11-18)7-8-16/h1-2,4-5H,3,6-11H2,(H,17,21)(H,19,20).
What are the key properties of 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid?
4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid is sourced from PubChem (CID 122022780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).