methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

C20H29FN4O3 — CID 162735143

IUPACmethyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](N)[C@@H]1CO[C@H]1CC[C@]2(c3ncc(F)cn3)[C@H](C1)[C@@H]2C
InChIInChI=1S/C20H29FN4O3/c1-11-6-16(22)17(25(11)19(26)27-3)10-28-14-4-5-20(12(2)15(20)7-14)18-23-8-13(21)9-24-18/h8-9,11-12,14-17H,4-7,10,22H2,1-3H3/t11-,12+,14+,15-,16+,17+,20-/m1/s1
InChIKeyZBQVDFWPOLVVKI-SAZIGTBOSA-N
MW392.48 g/mol
LogP2.24
Rot. Bonds4

About methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate

methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 162735143) has the molecular formula C20H29FN4O3 and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID162735143
Molecular FormulaC20H29FN4O3
Molecular Weight392.48 g/mol
Exact Mass392.22
IUPAC Namemethyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C[C@H](N)[C@@H]1CO[C@H]1CC[C@]2(c3ncc(F)cn3)[C@H](C1)[C@@H]2C
InChIInChI=1S/C20H29FN4O3/c1-11-6-16(22)17(25(11)19(26)27-3)10-28-14-4-5-20(12(2)15(20)7-14)18-23-8-13(21)9-24-18/h8-9,11-12,14-17H,4-7,10,22H2,1-3H3/t11-,12+,14+,15-,16+,17+,20-/m1/s1
InChIKeyZBQVDFWPOLVVKI-SAZIGTBOSA-N
XLogP2.24
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate (CID 162735143) is methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is COC(=O)N1[C@H](C)C[C@H](N)[C@@H]1CO[C@H]1CC[C@]2(c3ncc(F)cn3)[C@H](C1)[C@@H]2C.
What is the InChIKey of methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is ZBQVDFWPOLVVKI-SAZIGTBOSA-N. The full InChI is InChI=1S/C20H29FN4O3/c1-11-6-16(22)17(25(11)19(26)27-3)10-28-14-4-5-20(12(2)15(20)7-14)18-23-8-13(21)9-24-18/h8-9,11-12,14-17H,4-7,10,22H2,1-3H3/t11-,12+,14+,15-,16+,17+,20-/m1/s1.
What are the key properties of methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate?
methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162735143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).