2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C15H23FN2O3 — CID 167161423

IUPAC2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)COC(=O)N1CC2CCC(C1)N2C(=O)[C@@H]1C[C@H]1F
InChIInChI=1S/C15H23FN2O3/c1-9(2)8-21-15(20)17-6-10-3-4-11(7-17)18(10)14(19)12-5-13(12)16/h9-13H,3-8H2,1-2H3/t10?,11?,12-,13-/m1/s1
InChIKeyYSRZJUZFNBUHAA-FIYWTHMPSA-N
MW298.36 g/mol
LogP1.81
Rot. Bonds3

About 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 167161423) has the molecular formula C15H23FN2O3 and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID167161423
Molecular FormulaC15H23FN2O3
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC Name2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)COC(=O)N1CC2CCC(C1)N2C(=O)[C@@H]1C[C@H]1F
InChIInChI=1S/C15H23FN2O3/c1-9(2)8-21-15(20)17-6-10-3-4-11(7-17)18(10)14(19)12-5-13(12)16/h9-13H,3-8H2,1-2H3/t10?,11?,12-,13-/m1/s1
InChIKeyYSRZJUZFNBUHAA-FIYWTHMPSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 167161423) is 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)COC(=O)N1CC2CCC(C1)N2C(=O)[C@@H]1C[C@H]1F.
What is the InChIKey of 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is YSRZJUZFNBUHAA-FIYWTHMPSA-N. The full InChI is InChI=1S/C15H23FN2O3/c1-9(2)8-21-15(20)17-6-10-3-4-11(7-17)18(10)14(19)12-5-13(12)16/h9-13H,3-8H2,1-2H3/t10?,11?,12-,13-/m1/s1.
What are the key properties of 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 167161423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).