3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C21H27NO3 — CID 123511864

IUPAC3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1ccc(NC(=O)C2C(C(O)OC(C)C)C3C=CC2C32CC2)cc1
InChIInChI=1S/C21H27NO3/c1-12(2)25-20(24)18-16-9-8-15(21(16)10-11-21)17(18)19(23)22-14-6-4-13(3)5-7-14/h4-9,12,15-18,20,24H,10-11H2,1-3H3,(H,22,23)
InChIKeyLHLOLZKERVSSBQ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.51
Rot. Bonds5

About 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 123511864) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID123511864
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1ccc(NC(=O)C2C(C(O)OC(C)C)C3C=CC2C32CC2)cc1
InChIInChI=1S/C21H27NO3/c1-12(2)25-20(24)18-16-9-8-15(21(16)10-11-21)17(18)19(23)22-14-6-4-13(3)5-7-14/h4-9,12,15-18,20,24H,10-11H2,1-3H3,(H,22,23)
InChIKeyLHLOLZKERVSSBQ-UHFFFAOYSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 123511864) is 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is Cc1ccc(NC(=O)C2C(C(O)OC(C)C)C3C=CC2C32CC2)cc1.
What is the InChIKey of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is LHLOLZKERVSSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-12(2)25-20(24)18-16-9-8-15(21(16)10-11-21)17(18)19(23)22-14-6-4-13(3)5-7-14/h4-9,12,15-18,20,24H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(propan-2-yloxy)methyl]-N-(4-methylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 123511864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).