tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate

C23H29NO2 — CID 174192656

IUPACtert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H29NO2/c1-22(2,3)26-21(25)24-16-15-20(17-24)23(4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3
InChIKeyBWCDXHLNGGQJQJ-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate (PubChem CID 174192656) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
PubChem CID174192656
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H29NO2/c1-22(2,3)26-21(25)24-16-15-20(17-24)23(4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3
InChIKeyBWCDXHLNGGQJQJ-UHFFFAOYSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-(chloro-phenyl-pyridazin-3-ylmethyl)piperidine-1-carboxylate
CID 150940999
tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 58591086
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene
CID 156749659
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate (CID 174192656) is tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate?
The InChIKey is BWCDXHLNGGQJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-22(2,3)26-21(25)24-16-15-20(17-24)23(4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3.
What are the key properties of tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174192656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).