[(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H30F3NO3 — CID 23244597

IUPAC[(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](C)CCC1Cc2c(ccnc2C)C1(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-16(11-12-19-15-20-17(2)29-14-13-21(20)23(19,3)4)32-22(30)24(31-5,25(26,27)28)18-9-7-6-8-10-18/h6-10,13-14,16,19H,11-12,15H2,1-5H3/t16-,19?,24+/m1/s1
InChIKeyVLJWTJNAXNGUQD-DUFMKPFPSA-N
MW449.51 g/mol
LogP5.66
Rot. Bonds7

About [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23244597) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23244597
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name[(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@H](C)CCC1Cc2c(ccnc2C)C1(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H30F3NO3/c1-16(11-12-19-15-20-17(2)29-14-13-21(20)23(19,3)4)32-22(30)24(31-5,25(26,27)28)18-9-7-6-8-10-18/h6-10,13-14,16,19H,11-12,15H2,1-5H3/t16-,19?,24+/m1/s1
InChIKeyVLJWTJNAXNGUQD-DUFMKPFPSA-N
XLogP5.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(1S,6R,8aS)-8-methyl-3-oxo-1-[(E,5R)-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46868064
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
[(2R)-1-[(5S,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 122363578
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(2R,4S)-7-(furan-3-yl)-1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53355900
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23244597) is [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H](C)CCC1Cc2c(ccnc2C)C1(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is VLJWTJNAXNGUQD-DUFMKPFPSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-16(11-12-19-15-20-17(2)29-14-13-21(20)23(19,3)4)32-22(30)24(31-5,25(26,27)28)18-9-7-6-8-10-18/h6-10,13-14,16,19H,11-12,15H2,1-5H3/t16-,19?,24+/m1/s1.
What are the key properties of [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 449.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23244597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).