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

C22H27BrN2O3 — CID 67496282

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

(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (PubChem CID 67496282) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
• PubChem CID: 67496282
• Molecular Formula: C22H27BrN2O3
• Molecular Weight: 447.37 g/mol
• Exact Mass: 446.12
• IUPAC Name: (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
• SMILES: COCCC(=O)N(C)C[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
• InChI: InChI=1S/C22H27BrN2O3/c1-25(19(26)9-12-28-2)13-16-17-7-8-18(22(17)10-11-22)20(16)21(27)24-15-5-3-14(23)4-6-15/h3-8,16-18,20H,9-13H2,1-2H3,(H,24,27)/t16-,17-,18+,20+/m1/s1
• InChIKey: XTJDZZDWICIFGH-XSYGEPLQSA-N
• XLogP: 3.71
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.37
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

The IUPAC name of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide (CID 67496282) is (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide.

What is the SMILES notation for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

The canonical SMILES for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is COCCC(=O)N(C)C[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.

What is the InChIKey of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

The InChIKey is XTJDZZDWICIFGH-XSYGEPLQSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-25(19(26)9-12-28-2)13-16-17-7-8-18(22(17)10-11-22)20(16)21(27)24-15-5-3-14(23)4-6-15/h3-8,16-18,20H,9-13H2,1-2H3,(H,24,27)/t16-,17-,18+,20+/m1/s1.

What are the key properties of (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide?

(1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4R)-N-(4-bromophenyl)-3-[[3-methoxypropanoyl(methyl)amino]methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 67496282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).