(2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine

C25H36F3N3O3 — CID 162735086

IUPAC(2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine
SMILESCC1CC(C)N(C(=O)OCC2(C)CC2(F)F)C1COC1CCC2C(C)C2C1.Fc1cncnc1
InChIInChI=1S/C21H33F2NO3.C4H3FN2/c1-12-7-13(2)24(19(25)27-11-20(4)10-21(20,22)23)18(12)9-26-15-5-6-16-14(3)17(16)8-15;5-4-1-6-3-7-2-4/h12-18H,5-11H2,1-4H3;1-3H
InChIKeyGYJMCDSRIMCSPH-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.33
Rot. Bonds5

About (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine

(2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine (PubChem CID 162735086) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine.

Molecular Properties

Compound Name(2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine
PubChem CID162735086
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name(2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine
SMILESCC1CC(C)N(C(=O)OCC2(C)CC2(F)F)C1COC1CCC2C(C)C2C1.Fc1cncnc1
InChIInChI=1S/C21H33F2NO3.C4H3FN2/c1-12-7-13(2)24(19(25)27-11-20(4)10-21(20,22)23)18(12)9-26-15-5-6-16-14(3)17(16)8-15;5-4-1-6-3-7-2-4/h12-18H,5-11H2,1-4H3;1-3H
InChIKeyGYJMCDSRIMCSPH-UHFFFAOYSA-N
XLogP5.33
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine?
The IUPAC name of (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine (CID 162735086) is (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine.
What is the SMILES notation for (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine?
The canonical SMILES for (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine is CC1CC(C)N(C(=O)OCC2(C)CC2(F)F)C1COC1CCC2C(C)C2C1.Fc1cncnc1.
What is the InChIKey of (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine?
The InChIKey is GYJMCDSRIMCSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2NO3.C4H3FN2/c1-12-7-13(2)24(19(25)27-11-20(4)10-21(20,22)23)18(12)9-26-15-5-6-16-14(3)17(16)8-15;5-4-1-6-3-7-2-4/h12-18H,5-11H2,1-4H3;1-3H.
What are the key properties of (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine?
(2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine has a molecular weight of 483.58 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine is sourced from PubChem (CID 162735086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).