4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid

C21H28N2O4 — CID 178071562

IUPAC4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid
SMILESC=Cc1ccc(C(=O)O)c(NC2CC3(CC(NC(=O)OC(C)(C)C)C3)C2)c1
InChIInChI=1S/C21H28N2O4/c1-5-13-6-7-16(18(24)25)17(8-13)22-14-9-21(10-14)11-15(12-21)23-19(26)27-20(2,3)4/h5-8,14-15,22H,1,9-12H2,2-4H3,(H,23,26)(H,24,25)
InChIKeyWFVTXNWKPWJMHZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.28
Rot. Bonds5

About 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid

4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid (PubChem CID 178071562) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid
PubChem CID178071562
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid
SMILESC=Cc1ccc(C(=O)O)c(NC2CC3(CC(NC(=O)OC(C)(C)C)C3)C2)c1
InChIInChI=1S/C21H28N2O4/c1-5-13-6-7-16(18(24)25)17(8-13)22-14-9-21(10-14)11-15(12-21)23-19(26)27-20(2,3)4/h5-8,14-15,22H,1,9-12H2,2-4H3,(H,23,26)(H,24,25)
InChIKeyWFVTXNWKPWJMHZ-UHFFFAOYSA-N
XLogP4.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid?
The IUPAC name of 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid (CID 178071562) is 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid.
What is the SMILES notation for 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid?
The canonical SMILES for 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid is C=Cc1ccc(C(=O)O)c(NC2CC3(CC(NC(=O)OC(C)(C)C)C3)C2)c1.
What is the InChIKey of 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid?
The InChIKey is WFVTXNWKPWJMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-13-6-7-16(18(24)25)17(8-13)22-14-9-21(10-14)11-15(12-21)23-19(26)27-20(2,3)4/h5-8,14-15,22H,1,9-12H2,2-4H3,(H,23,26)(H,24,25).
What are the key properties of 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid?
4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid has a molecular weight of 372.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid is sourced from PubChem (CID 178071562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).