tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate

C20H28N2O3 — CID 22048588

IUPACtert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C20H28N2O3/c1-20(2,3)25-19(24)21-12-9-15(10-13-21)16-6-4-7-17(14-16)22-11-5-8-18(22)23/h4,6-7,14-15H,5,8-13H2,1-3H3
InChIKeyISDZBATWANXXCN-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 22048588) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID22048588
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C20H28N2O3/c1-20(2,3)25-19(24)21-12-9-15(10-13-21)16-6-4-7-17(14-16)22-11-5-8-18(22)23/h4,6-7,14-15H,5,8-13H2,1-3H3
InChIKeyISDZBATWANXXCN-UHFFFAOYSA-N
XLogP3.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 4-[3-(dimethylcarbamoyloxy)phenyl]piperidine-1-carboxylate
CID 140761652
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 4-[3-[methyl-(6-oxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 174362992
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111414196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate (CID 22048588) is tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(N3CCCC3=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is ISDZBATWANXXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2,3)25-19(24)21-12-9-15(10-13-21)16-6-4-7-17(14-16)22-11-5-8-18(22)23/h4,6-7,14-15H,5,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22048588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).