methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

C18H16BrF2NO3 — CID 67495771

IUPACmethyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)Nc2c(F)cc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H16BrF2NO3/c1-25-17(24)14-10-3-2-9(18(10)4-5-18)13(14)16(23)22-15-11(20)6-8(19)7-12(15)21/h2-3,6-7,9-10,13-14H,4-5H2,1H3,(H,22,23)/t9-,10+,13+,14+/m0/s1
InChIKeyWXZJXJKSBNQKOU-GZZJDILISA-N
MW412.23 g/mol
LogP3.67
Rot. Bonds3

About methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (PubChem CID 67495771) has the molecular formula C18H16BrF2NO3 and a molecular weight of 412.23 g/mol. Its IUPAC name is methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
PubChem CID67495771
Molecular FormulaC18H16BrF2NO3
Molecular Weight412.23 g/mol
Exact Mass411.03
IUPAC Namemethyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)Nc2c(F)cc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H16BrF2NO3/c1-25-17(24)14-10-3-2-9(18(10)4-5-18)13(14)16(23)22-15-11(20)6-8(19)7-12(15)21/h2-3,6-7,9-10,13-14H,4-5H2,1H3,(H,22,23)/t9-,10+,13+,14+/m0/s1
InChIKeyWXZJXJKSBNQKOU-GZZJDILISA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.67
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-2,6-difluorophenyl)carbamoyl]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-2,6-difluorophenyl)carbamoyl]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-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (CID 67495771) is methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]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-2,6-difluorophenyl)carbamoyl]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-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is COC(=O)[C@H]1[C@H](C(=O)Nc2c(F)cc(Br)cc2F)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is WXZJXJKSBNQKOU-GZZJDILISA-N. The full InChI is InChI=1S/C18H16BrF2NO3/c1-25-17(24)14-10-3-2-9(18(10)4-5-18)13(14)16(23)22-15-11(20)6-8(19)7-12(15)21/h2-3,6-7,9-10,13-14H,4-5H2,1H3,(H,22,23)/t9-,10+,13+,14+/m0/s1.
What are the key properties of methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 412.23 g/mol, XLogP of 3.67, 3 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-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 67495771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).