(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C21H25BrN2O2 — CID 67495917

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H25BrN2O2/c1-12(2)11-23-19(25)17-15-7-8-16(21(15)9-10-21)18(17)20(26)24-14-5-3-13(22)4-6-14/h3-8,12,15-18H,9-11H2,1-2H3,(H,23,25)(H,24,26)/t15-,16+,17-,18-/m1/s1
InChIKeyVQMYKTVEJBDICB-XMTFNYHQSA-N
MW417.35 g/mol
LogP3.99
Rot. Bonds5

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

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495917) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495917
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C21H25BrN2O2/c1-12(2)11-23-19(25)17-15-7-8-16(21(15)9-10-21)18(17)20(26)24-14-5-3-13(22)4-6-14/h3-8,12,15-18H,9-11H2,1-2H3,(H,23,25)(H,24,26)/t15-,16+,17-,18-/m1/s1
InChIKeyVQMYKTVEJBDICB-XMTFNYHQSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495917) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is VQMYKTVEJBDICB-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-12(2)11-23-19(25)17-15-7-8-16(21(15)9-10-21)18(17)20(26)24-14-5-3-13(22)4-6-14/h3-8,12,15-18H,9-11H2,1-2H3,(H,23,25)(H,24,26)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 417.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-methylpropyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).