[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate

C22H27F3N6O3 — CID 171457616

IUPAC[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)C(C)C)n12
InChIInChI=1S/C22H27F3N6O3/c1-4-14-9-30(21(33)28-11-22(23,24)25)10-15(14)17-7-26-18-8-27-19-16(31(17)18)5-6-29(19)12-34-20(32)13(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,28,33)/t14-,15+/m1/s1
InChIKeyMKCBXBUCDMOKNQ-CABCVRRESA-N
MW480.49 g/mol
LogP3.54
Rot. Bonds6

About [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate

[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate (PubChem CID 171457616) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate
PubChem CID171457616
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate
SMILESCC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)C(C)C)n12
InChIInChI=1S/C22H27F3N6O3/c1-4-14-9-30(21(33)28-11-22(23,24)25)10-15(14)17-7-26-18-8-27-19-16(31(17)18)5-6-29(19)12-34-20(32)13(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,28,33)/t14-,15+/m1/s1
InChIKeyMKCBXBUCDMOKNQ-CABCVRRESA-N
XLogP3.54
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate?
The IUPAC name of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate (CID 171457616) is [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate?
The canonical SMILES for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC(=O)C(C)C)n12.
What is the InChIKey of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate?
The InChIKey is MKCBXBUCDMOKNQ-CABCVRRESA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-4-14-9-30(21(33)28-11-22(23,24)25)10-15(14)17-7-26-18-8-27-19-16(31(17)18)5-6-29(19)12-34-20(32)13(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,28,33)/t14-,15+/m1/s1.
What are the key properties of [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate?
[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate has a molecular weight of 480.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 171457616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).