diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate

C28H33F3N2O5 — CID 134834201

IUPACdiethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc2n1[C@@H](C(=O)OCC)[C@@H]1[C@@H](C2)C(=O)N(Cc2ccccc2)[C@H]1CC(C)C
InChIInChI=1S/C28H33F3N2O5/c1-5-37-26(35)23-20(28(29,30)31)14-18-13-19-22(24(33(18)23)27(36)38-6-2)21(12-16(3)4)32(25(19)34)15-17-10-8-7-9-11-17/h7-11,14,16,19,21-22,24H,5-6,12-13,15H2,1-4H3/t19-,21+,22-,24-/m1/s1
InChIKeyKGKXWEUMDRAGKI-NQRVTCLYSA-N
MW534.58 g/mol
LogP5.03
Rot. Bonds8

About diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate

diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate (PubChem CID 134834201) has the molecular formula C28H33F3N2O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate
PubChem CID134834201
Molecular FormulaC28H33F3N2O5
Molecular Weight534.58 g/mol
Exact Mass534.23
IUPAC Namediethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc2n1[C@@H](C(=O)OCC)[C@@H]1[C@@H](C2)C(=O)N(Cc2ccccc2)[C@H]1CC(C)C
InChIInChI=1S/C28H33F3N2O5/c1-5-37-26(35)23-20(28(29,30)31)14-18-13-19-22(24(33(18)23)27(36)38-6-2)21(12-16(3)4)32(25(19)34)15-17-10-8-7-9-11-17/h7-11,14,16,19,21-22,24H,5-6,12-13,15H2,1-4H3/t19-,21+,22-,24-/m1/s1
InChIKeyKGKXWEUMDRAGKI-NQRVTCLYSA-N
XLogP5.03
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate with MolForge

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Related Compounds

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-1H,3H,4H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 71696125
1H-Pyrrole-2-carboxylic acid, 1-ethyl-3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]-, ethyl ester
CID 20879070
3-{2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}-1-ethyl-1H-indole-2-carboxylic acid
CID 3236848
ethyl 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3237779
ethyl 4-isobutyl-3,7,8-trimethyl-6H-pyrrolo[3,2-f]indolizine-2-carboxylate
CID 9549670
3,4,6,7,8-Pentamethyl-6H-pyrrolo[3,2-f]indolizine-2-carboxylic acid ethyl ester
CID 11957152
ethyl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
CID 71695618
{[8-((R)-1-phenyl-propylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]-amino}-acetic acid ethyl ester
CID 71695619
ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
CID 71695620
(R)-1-[8-((R)-1-phenyl-propylcarbamoyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]-pyrrolidine-2-carboxylic acid isopropyl ester
CID 71695621
propan-2-yl (2S)-2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]propanoate
CID 71695622
ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate
CID 71695623

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate?
The IUPAC name of diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate (CID 134834201) is diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate.
What is the SMILES notation for diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate?
The canonical SMILES for diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate is CCOC(=O)c1c(C(F)(F)F)cc2n1[C@@H](C(=O)OCC)[C@@H]1[C@@H](C2)C(=O)N(Cc2ccccc2)[C@H]1CC(C)C.
What is the InChIKey of diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate?
The InChIKey is KGKXWEUMDRAGKI-NQRVTCLYSA-N. The full InChI is InChI=1S/C28H33F3N2O5/c1-5-37-26(35)23-20(28(29,30)31)14-18-13-19-22(24(33(18)23)27(36)38-6-2)21(12-16(3)4)32(25(19)34)15-17-10-8-7-9-11-17/h7-11,14,16,19,21-22,24H,5-6,12-13,15H2,1-4H3/t19-,21+,22-,24-/m1/s1.
What are the key properties of diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate?
diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate has a molecular weight of 534.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,3aR,4R,9aR)-2-benzyl-3-(2-methylpropyl)-1-oxo-7-(trifluoromethyl)-3a,4,9,9a-tetrahydro-3H-pyrrolo[3,4-f]indolizine-4,6-dicarboxylate is sourced from PubChem (CID 134834201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).