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

C19H19BrFNO3 — CID 67495261

IUPACmethyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C19H19BrFNO3/c1-25-18(24)16-13-5-4-12(19(13)6-7-19)15(16)17(23)22-9-10-2-3-11(20)8-14(10)21/h2-5,8,12-13,15-16H,6-7,9H2,1H3,(H,22,23)/t12-,13+,15+,16+/m0/s1
InChIKeyOHEHGWRWNTXDFL-SJXGUFTOSA-N
MW408.27 g/mol
LogP3.21
Rot. Bonds4

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

methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (PubChem CID 67495261) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
PubChem CID67495261
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Namemethyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C19H19BrFNO3/c1-25-18(24)16-13-5-4-12(19(13)6-7-19)15(16)17(23)22-9-10-2-3-11(20)8-14(10)21/h2-5,8,12-13,15-16H,6-7,9H2,1H3,(H,22,23)/t12-,13+,15+,16+/m0/s1
InChIKeyOHEHGWRWNTXDFL-SJXGUFTOSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (CID 67495261) is methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is COC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is OHEHGWRWNTXDFL-SJXGUFTOSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-25-18(24)16-13-5-4-12(19(13)6-7-19)15(16)17(23)22-9-10-2-3-11(20)8-14(10)21/h2-5,8,12-13,15-16H,6-7,9H2,1H3,(H,22,23)/t12-,13+,15+,16+/m0/s1.
What are the key properties of methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 67495261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).