tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate

C22H28N2O3 — CID 22027825

IUPACtert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-22(2,3)27-21(26)24-16-6-7-19(24)18-11-8-17(9-12-18)10-13-20(25)23-14-4-5-15-23/h6-9,11-12,16H,4-5,10,13-15H2,1-3H3
InChIKeyZLFFCLCGPWJKPO-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate

tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate (PubChem CID 22027825) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
PubChem CID22027825
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nametert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H28N2O3/c1-22(2,3)27-21(26)24-16-6-7-19(24)18-11-8-17(9-12-18)10-13-20(25)23-14-4-5-15-23/h6-9,11-12,16H,4-5,10,13-15H2,1-3H3
InChIKeyZLFFCLCGPWJKPO-UHFFFAOYSA-N
XLogP4.49
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22179854
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
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tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
1-pyrrolidin-1-yl-3-(4-thiophen-2-ylphenyl)propan-1-one
CID 155529982
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate (CID 22027825) is tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1ccc(CCC(=O)N2CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate?
The InChIKey is ZLFFCLCGPWJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(2,3)27-21(26)24-16-6-7-19(24)18-11-8-17(9-12-18)10-13-20(25)23-14-4-5-15-23/h6-9,11-12,16H,4-5,10,13-15H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 22027825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).