3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid

C13H20N2O4 — CID 122018754

IUPAC3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid
SMILESO=C(O)CCNC(=O)N1CC2(CCC2)C2COCC21
InChIInChI=1S/C13H20N2O4/c16-11(17)2-5-14-12(18)15-8-13(3-1-4-13)9-6-19-7-10(9)15/h9-10H,1-8H2,(H,14,18)(H,16,17)
InChIKeyUENJXSPPIYIBOB-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.67
Rot. Bonds3

About 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid

3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid (PubChem CID 122018754) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid
PubChem CID122018754
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid
SMILESO=C(O)CCNC(=O)N1CC2(CCC2)C2COCC21
InChIInChI=1S/C13H20N2O4/c16-11(17)2-5-14-12(18)15-8-13(3-1-4-13)9-6-19-7-10(9)15/h9-10H,1-8H2,(H,14,18)(H,16,17)
InChIKeyUENJXSPPIYIBOB-UHFFFAOYSA-N
XLogP0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid with MolForge

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Related Compounds

4-[(3-phenyl-2-azaspiro[3.5]nonane-2-carbonyl)amino]butanoic acid
CID 122021796
3-[(3-methylmorpholine-4-carbonyl)amino]propanoic acid
CID 61209883
3-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]propanoic acid
CID 81204807
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
CID 122018918
3-[(1-hydroxycyclohexanecarbonyl)amino]propanoic acid
CID 115729988
3-[(3,3,5,5-tetramethylpiperidine-1-carbonyl)amino]propanoic acid
CID 122017870
(3aS,6aR)-N-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
CID 128615066
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
4-[[2-(2-hydroxy-2-methylcyclohexyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022432
3-[(2-ethyl-3-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122017839
3-[(3-methoxy-3-methylazetidine-1-carbonyl)amino]propanoic acid
CID 122017931

Frequently Asked Questions

What is the IUPAC name of 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid?
The IUPAC name of 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid (CID 122018754) is 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid?
The canonical SMILES for 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid is O=C(O)CCNC(=O)N1CC2(CCC2)C2COCC21.
What is the InChIKey of 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid?
The InChIKey is UENJXSPPIYIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c16-11(17)2-5-14-12(18)15-8-13(3-1-4-13)9-6-19-7-10(9)15/h9-10H,1-8H2,(H,14,18)(H,16,17).
What are the key properties of 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid?
3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-carbonylamino)propanoic acid is sourced from PubChem (CID 122018754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).