tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate

C26H27F6NO4 — CID 89221918

IUPACtert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)OC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C26H27F6NO4/c1-15(36-22(34)17-10-18(25(27,28)29)12-19(11-17)26(30,31)32)20-13-33(23(35)37-24(2,3)4)14-21(20)16-8-6-5-7-9-16/h5-12,15,20-21H,13-14H2,1-4H3/t15?,20-,21?/m0/s1
InChIKeyQDZZXOYMNIQZSM-YFYMUDDPSA-N
MW531.49 g/mol
LogP6.92
Rot. Bonds4

About tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 89221918) has the molecular formula C26H27F6NO4 and a molecular weight of 531.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID89221918
Molecular FormulaC26H27F6NO4
Molecular Weight531.49 g/mol
Exact Mass531.18
IUPAC Nametert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)OC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C26H27F6NO4/c1-15(36-22(34)17-10-18(25(27,28)29)12-19(11-17)26(30,31)32)20-13-33(23(35)37-24(2,3)4)14-21(20)16-8-6-5-7-9-16/h5-12,15,20-21H,13-14H2,1-4H3/t15?,20-,21?/m0/s1
InChIKeyQDZZXOYMNIQZSM-YFYMUDDPSA-N
XLogP6.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
tert-butyl (3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89380615
tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 70890447
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate
CID 66677848
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66714907
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate (CID 89221918) is tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate is CC(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN(C(=O)OC(C)(C)C)CC1c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is QDZZXOYMNIQZSM-YFYMUDDPSA-N. The full InChI is InChI=1S/C26H27F6NO4/c1-15(36-22(34)17-10-18(25(27,28)29)12-19(11-17)26(30,31)32)20-13-33(23(35)37-24(2,3)4)14-21(20)16-8-6-5-7-9-16/h5-12,15,20-21H,13-14H2,1-4H3/t15?,20-,21?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 89221918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).