(1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C21H23BrFN3O3 — CID 91512331

IUPAC(1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)CC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O
InChIInChI=1S/C21H23BrFN3O3/c22-12-2-1-11(13(23)9-12)10-21(18(26)29)15-4-3-14(19(15)7-8-19)20(21,17(25)28)6-5-16(24)27/h1-4,9,14-15H,5-8,10H2,(H2,24,27)(H2,25,28)(H2,26,29)/t14-,15+,20+,21+/m1/s1
InChIKeyGRJUBTSWUWFJSG-UFNANVBGSA-N
MW464.34 g/mol
LogP1.94
Rot. Bonds7

About (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 91512331) has the molecular formula C21H23BrFN3O3 and a molecular weight of 464.34 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID91512331
Molecular FormulaC21H23BrFN3O3
Molecular Weight464.34 g/mol
Exact Mass463.09
IUPAC Name(1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)CC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O
InChIInChI=1S/C21H23BrFN3O3/c22-12-2-1-11(13(23)9-12)10-21(18(26)29)15-4-3-14(19(15)7-8-19)20(21,17(25)28)6-5-16(24)27/h1-4,9,14-15H,5-8,10H2,(H2,24,27)(H2,25,28)(H2,26,29)/t14-,15+,20+,21+/m1/s1
InChIKeyGRJUBTSWUWFJSG-UFNANVBGSA-N
XLogP1.94
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]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)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 91512331) is (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is NC(=O)CC[C@@]1(C(N)=O)[C@@H]2C=C[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O.
What is the InChIKey of (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is GRJUBTSWUWFJSG-UFNANVBGSA-N. The full InChI is InChI=1S/C21H23BrFN3O3/c22-12-2-1-11(13(23)9-12)10-21(18(26)29)15-4-3-14(19(15)7-8-19)20(21,17(25)28)6-5-16(24)27/h1-4,9,14-15H,5-8,10H2,(H2,24,27)(H2,25,28)(H2,26,29)/t14-,15+,20+,21+/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 464.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-(3-amino-3-oxopropyl)-3-[(4-bromo-2-fluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 91512331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).