tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine

C29H46N2O2 — CID 158730195

IUPACtert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
SMILESCC.CC.CC(C)(C)OC(=O)N1CCC(c2ccccc2)C1.c1ccc(C2CCNC2)cc1
InChIInChI=1S/C15H21NO2.C10H13N.2C2H6/c1-15(2,3)18-14(17)16-10-9-13(11-16)12-7-5-4-6-8-12;1-2-4-9(5-3-1)10-6-7-11-8-10;2*1-2/h4-8,13H,9-11H2,1-3H3;1-5,10-11H,6-8H2;2*1-2H3
InChIKeyIKZNEVMNYULCOJ-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.23
Rot. Bonds2

About tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine

tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine (PubChem CID 158730195) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine.

Molecular Properties

Compound Nametert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
PubChem CID158730195
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC Nametert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
SMILESCC.CC.CC(C)(C)OC(=O)N1CCC(c2ccccc2)C1.c1ccc(C2CCNC2)cc1
InChIInChI=1S/C15H21NO2.C10H13N.2C2H6/c1-15(2,3)18-14(17)16-10-9-13(11-16)12-7-5-4-6-8-12;1-2-4-9(5-3-1)10-6-7-11-8-10;2*1-2/h4-8,13H,9-11H2,1-3H3;1-5,10-11H,6-8H2;2*1-2H3
InChIKeyIKZNEVMNYULCOJ-UHFFFAOYSA-N
XLogP7.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
CID 167595754
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine?
The IUPAC name of tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine (CID 158730195) is tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine.
What is the SMILES notation for tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine?
The canonical SMILES for tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine is CC.CC.CC(C)(C)OC(=O)N1CCC(c2ccccc2)C1.c1ccc(C2CCNC2)cc1.
What is the InChIKey of tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine?
The InChIKey is IKZNEVMNYULCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C10H13N.2C2H6/c1-15(2,3)18-14(17)16-10-9-13(11-16)12-7-5-4-6-8-12;1-2-4-9(5-3-1)10-6-7-11-8-10;2*1-2/h4-8,13H,9-11H2,1-3H3;1-5,10-11H,6-8H2;2*1-2H3.
What are the key properties of tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine?
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine has a molecular weight of 454.70 g/mol, XLogP of 7.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine is sourced from PubChem (CID 158730195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).