tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate

C16H21NO3 — CID 86605055

IUPACtert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1(C)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(19)17-11-13(18)10-16(17,4)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyFCQQMKFPOZVYCY-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate

tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate (PubChem CID 86605055) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
PubChem CID86605055
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1(C)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(19)17-11-13(18)10-16(17,4)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyFCQQMKFPOZVYCY-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
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CID 135033621
tert-butyl (4R)-4-methyl-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 171592514
1-O-tert-butyl 4-O-methyl 2-oxo-4-phenylpiperidine-1,4-dicarboxylate
CID 58783948
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
CID 22868582
tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
tert-butyl (2S)-4-bromo-5-chloro-6-fluoro-2-methyl-2-phenyl-3H-indole-1-carboxylate
CID 166755679
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate (CID 86605055) is tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)CC1(C)c1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is FCQQMKFPOZVYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)20-14(19)17-11-13(18)10-16(17,4)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate?
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86605055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).