methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate

C22H29F2N3O3 — CID 162735098

IUPACmethyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate
SMILESC=CC(F)[C@@H]1C[C@H](C)[C@H](COC2CCC3(c4ncc(F)cn4)CC3C2)N1C(=O)OC
InChIInChI=1S/C22H29F2N3O3/c1-4-17(24)18-7-13(2)19(27(18)21(28)29-3)12-30-16-5-6-22(9-14(22)8-16)20-25-10-15(23)11-26-20/h4,10-11,13-14,16-19H,1,5-9,12H2,2-3H3/t13-,14?,16?,17?,18-,19-,22?/m0/s1
InChIKeyFYDXKHXVALUFSJ-HUFMHNCUSA-N
MW421.49 g/mol
LogP3.81
Rot. Bonds6

About methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 162735098) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID162735098
Molecular FormulaC22H29F2N3O3
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namemethyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate
SMILESC=CC(F)[C@@H]1C[C@H](C)[C@H](COC2CCC3(c4ncc(F)cn4)CC3C2)N1C(=O)OC
InChIInChI=1S/C22H29F2N3O3/c1-4-17(24)18-7-13(2)19(27(18)21(28)29-3)12-30-16-5-6-22(9-14(22)8-16)20-25-10-15(23)11-26-20/h4,10-11,13-14,16-19H,1,5-9,12H2,2-3H3/t13-,14?,16?,17?,18-,19-,22?/m0/s1
InChIKeyFYDXKHXVALUFSJ-HUFMHNCUSA-N
XLogP3.81
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate (CID 162735098) is methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate is C=CC(F)[C@@H]1C[C@H](C)[C@H](COC2CCC3(c4ncc(F)cn4)CC3C2)N1C(=O)OC.
What is the InChIKey of methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is FYDXKHXVALUFSJ-HUFMHNCUSA-N. The full InChI is InChI=1S/C22H29F2N3O3/c1-4-17(24)18-7-13(2)19(27(18)21(28)29-3)12-30-16-5-6-22(9-14(22)8-16)20-25-10-15(23)11-26-20/h4,10-11,13-14,16-19H,1,5-9,12H2,2-3H3/t13-,14?,16?,17?,18-,19-,22?/m0/s1.
What are the key properties of methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162735098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).