ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

C33H32F3N3O4 — CID 136648383

IUPACethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1C1CC1C(=O)NCc1ccccc1)CCC3
InChIInChI=1S/C33H32F3N3O4/c1-2-43-32(42)27-24(15-12-19-10-13-21(14-11-19)33(34,35)36)38-29-25-9-6-16-39(25)31(41)28(29)26(27)22-17-23(22)30(40)37-18-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,22-23,41H,2,6,9,12,15-18H2,1H3,(H,37,40)
InChIKeyMMKXOGRRDLAESR-UHFFFAOYSA-N
MW591.63 g/mol
LogP6.09
Rot. Bonds9

About ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 136648383) has the molecular formula C33H32F3N3O4 and a molecular weight of 591.63 g/mol. Its IUPAC name is ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID136648383
Molecular FormulaC33H32F3N3O4
Molecular Weight591.63 g/mol
Exact Mass591.23
IUPAC Nameethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1C1CC1C(=O)NCc1ccccc1)CCC3
InChIInChI=1S/C33H32F3N3O4/c1-2-43-32(42)27-24(15-12-19-10-13-21(14-11-19)33(34,35)36)38-29-25-9-6-16-39(25)31(41)28(29)26(27)22-17-23(22)30(40)37-18-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,22-23,41H,2,6,9,12,15-18H2,1H3,(H,37,40)
InChIKeyMMKXOGRRDLAESR-UHFFFAOYSA-N
XLogP6.09
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (CID 136648383) is ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(C(F)(F)F)cc2)nc2c3n(c(O)c2c1C1CC1C(=O)NCc1ccccc1)CCC3.
What is the InChIKey of ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is MMKXOGRRDLAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O4/c1-2-43-32(42)27-24(15-12-19-10-13-21(14-11-19)33(34,35)36)38-29-25-9-6-16-39(25)31(41)28(29)26(27)22-17-23(22)30(40)37-18-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,22-23,41H,2,6,9,12,15-18H2,1H3,(H,37,40).
What are the key properties of ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 591.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzylcarbamoyl)cyclopropyl]-5-hydroxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 136648383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).