methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate

C29H31Cl2FN2O4 — CID 163966768

IUPACmethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCC2C(c3c(Cl)cccc3Cl)=NOC2C2CC2)cc1F
InChIInChI=1S/C29H31Cl2FN2O4/c1-36-26(35)10-8-16-7-9-19(12-24(16)32)34-14-18-11-20(34)13-25(18)37-15-21-28(33-38-29(21)17-5-6-17)27-22(30)3-2-4-23(27)31/h2-4,7,9,12,17-18,20-21,25,29H,5-6,8,10-11,13-15H2,1H3/t18-,20-,21?,25+,29?/m0/s1
InChIKeySMMBIXUSMIKIBT-FWPKMOPKSA-N
MW561.48 g/mol
LogP6.05
Rot. Bonds9

About methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate

methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate (PubChem CID 163966768) has the molecular formula C29H31Cl2FN2O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate
PubChem CID163966768
Molecular FormulaC29H31Cl2FN2O4
Molecular Weight561.48 g/mol
Exact Mass560.16
IUPAC Namemethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCC2C(c3c(Cl)cccc3Cl)=NOC2C2CC2)cc1F
InChIInChI=1S/C29H31Cl2FN2O4/c1-36-26(35)10-8-16-7-9-19(12-24(16)32)34-14-18-11-20(34)13-25(18)37-15-21-28(33-38-29(21)17-5-6-17)27-22(30)3-2-4-23(27)31/h2-4,7,9,12,17-18,20-21,25,29H,5-6,8,10-11,13-15H2,1H3/t18-,20-,21?,25+,29?/m0/s1
InChIKeySMMBIXUSMIKIBT-FWPKMOPKSA-N
XLogP6.05
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate?
The IUPAC name of methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate (CID 163966768) is methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate is COC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCC2C(c3c(Cl)cccc3Cl)=NOC2C2CC2)cc1F.
What is the InChIKey of methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate?
The InChIKey is SMMBIXUSMIKIBT-FWPKMOPKSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O4/c1-36-26(35)10-8-16-7-9-19(12-24(16)32)34-14-18-11-20(34)13-25(18)37-15-21-28(33-38-29(21)17-5-6-17)27-22(30)3-2-4-23(27)31/h2-4,7,9,12,17-18,20-21,25,29H,5-6,8,10-11,13-15H2,1H3/t18-,20-,21?,25+,29?/m0/s1.
What are the key properties of methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate?
methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate has a molecular weight of 561.48 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]propanoate is sourced from PubChem (CID 163966768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).