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

C22H25BrN2O3 — CID 67495824

IUPAC(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCC1CCCO1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H25BrN2O3/c23-13-3-5-14(6-4-13)25-21(27)19-17-8-7-16(22(17)9-10-22)18(19)20(26)24-12-15-2-1-11-28-15/h3-8,15-19H,1-2,9-12H2,(H,24,26)(H,25,27)/t15?,16-,17+,18-,19-/m1/s1
InChIKeyIVRUXPYIWXKXHV-BMSWRWNDSA-N
MW445.36 g/mol
LogP3.51
Rot. Bonds5

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

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495824) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495824
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCC1CCCO1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H25BrN2O3/c23-13-3-5-14(6-4-13)25-21(27)19-17-8-7-16(22(17)9-10-22)18(19)20(26)24-12-15-2-1-11-28-15/h3-8,15-19H,1-2,9-12H2,(H,24,26)(H,25,27)/t15?,16-,17+,18-,19-/m1/s1
InChIKeyIVRUXPYIWXKXHV-BMSWRWNDSA-N
XLogP3.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495824) is (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCC1CCCO1)[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-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is IVRUXPYIWXKXHV-BMSWRWNDSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c23-13-3-5-14(6-4-13)25-21(27)19-17-8-7-16(22(17)9-10-22)18(19)20(26)24-12-15-2-1-11-28-15/h3-8,15-19H,1-2,9-12H2,(H,24,26)(H,25,27)/t15?,16-,17+,18-,19-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 445.36 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 (1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(oxolan-2-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).