methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate

C22H26BrFN2O4 — CID 91403362

IUPACmethyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C(N)=O)[C@@H]2CC[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O
InChIInChI=1S/C22H26BrFN2O4/c1-30-17(27)6-7-21(18(25)28)15-4-5-16(20(15)8-9-20)22(21,19(26)29)11-12-2-3-13(23)10-14(12)24/h2-3,10,15-16H,4-9,11H2,1H3,(H2,25,28)(H2,26,29)/t15-,16+,21+,22+/m1/s1
InChIKeyIXYYDNBWHQYKII-AERDPVEMSA-N
MW481.36 g/mol
LogP2.85
Rot. Bonds7

About methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate

methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate (PubChem CID 91403362) has the molecular formula C22H26BrFN2O4 and a molecular weight of 481.36 g/mol. Its IUPAC name is methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate
PubChem CID91403362
Molecular FormulaC22H26BrFN2O4
Molecular Weight481.36 g/mol
Exact Mass480.11
IUPAC Namemethyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C(N)=O)[C@@H]2CC[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O
InChIInChI=1S/C22H26BrFN2O4/c1-30-17(27)6-7-21(18(25)28)15-4-5-16(20(15)8-9-20)22(21,19(26)29)11-12-2-3-13(23)10-14(12)24/h2-3,10,15-16H,4-9,11H2,1H3,(H2,25,28)(H2,26,29)/t15-,16+,21+,22+/m1/s1
InChIKeyIXYYDNBWHQYKII-AERDPVEMSA-N
XLogP2.85
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate (CID 91403362) is methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate is COC(=O)CC[C@@]1(C(N)=O)[C@@H]2CC[C@@H](C23CC3)[C@@]1(Cc1ccc(Br)cc1F)C(N)=O.
What is the InChIKey of methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate?
The InChIKey is IXYYDNBWHQYKII-AERDPVEMSA-N. The full InChI is InChI=1S/C22H26BrFN2O4/c1-30-17(27)6-7-21(18(25)28)15-4-5-16(20(15)8-9-20)22(21,19(26)29)11-12-2-3-13(23)10-14(12)24/h2-3,10,15-16H,4-9,11H2,1H3,(H2,25,28)(H2,26,29)/t15-,16+,21+,22+/m1/s1.
What are the key properties of methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate?
methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate has a molecular weight of 481.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)methyl]-2,3-dicarbamoylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-yl]propanoate is sourced from PubChem (CID 91403362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).