(1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

C21H25NO2 — CID 98229288

IUPAC(1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1cc(C)c(N(C=O)C(=O)[C@H]2[C@H](C)[C@H]3C=C[C@H]2C32CC2)c(C)c1
InChIInChI=1S/C21H25NO2/c1-12-9-13(2)19(14(3)10-12)22(11-23)20(24)18-15(4)16-5-6-17(18)21(16)7-8-21/h5-6,9-11,15-18H,7-8H2,1-4H3/t15-,16-,17-,18+/m1/s1
InChIKeyJXZDEUZZIMNDFA-TVFCKZIOSA-N
MW323.44 g/mol
LogP3.95
Rot. Bonds3

About (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide

(1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 98229288) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
PubChem CID98229288
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
SMILESCc1cc(C)c(N(C=O)C(=O)[C@H]2[C@H](C)[C@H]3C=C[C@H]2C32CC2)c(C)c1
InChIInChI=1S/C21H25NO2/c1-12-9-13(2)19(14(3)10-12)22(11-23)20(24)18-15(4)16-5-6-17(18)21(16)7-8-21/h5-6,9-11,15-18H,7-8H2,1-4H3/t15-,16-,17-,18+/m1/s1
InChIKeyJXZDEUZZIMNDFA-TVFCKZIOSA-N
XLogP3.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The IUPAC name of (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 98229288) is (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is Cc1cc(C)c(N(C=O)C(=O)[C@H]2[C@H](C)[C@H]3C=C[C@H]2C32CC2)c(C)c1.
What is the InChIKey of (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
The InChIKey is JXZDEUZZIMNDFA-TVFCKZIOSA-N. The full InChI is InChI=1S/C21H25NO2/c1-12-9-13(2)19(14(3)10-12)22(11-23)20(24)18-15(4)16-5-6-17(18)21(16)7-8-21/h5-6,9-11,15-18H,7-8H2,1-4H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?
(1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-N-formyl-3-methyl-N-(2,4,6-trimethylphenyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 98229288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).