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

C22H31N3O4 — CID 42932758

IUPACtert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1N1CCCC1=O
InChIInChI=1S/C22H31N3O4/c1-15-13-17(9-10-18(15)25-12-6-8-19(25)26)23-20(27)16-7-5-11-24(14-16)21(28)29-22(2,3)4/h9-10,13,16H,5-8,11-12,14H2,1-4H3,(H,23,27)
InChIKeyWSJSATMFOIBOMT-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.71
Rot. Bonds3

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

tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 42932758) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID42932758
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1N1CCCC1=O
InChIInChI=1S/C22H31N3O4/c1-15-13-17(9-10-18(15)25-12-6-8-19(25)26)23-20(27)16-7-5-11-24(14-16)21(28)29-22(2,3)4/h9-10,13,16H,5-8,11-12,14H2,1-4H3,(H,23,27)
InChIKeyWSJSATMFOIBOMT-UHFFFAOYSA-N
XLogP3.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]cyclopropanecarboxamide
CID 7687364
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24515330
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18289629
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
(3R)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 51982092
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 42932758) is tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate is Cc1cc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1N1CCCC1=O.
What is the InChIKey of tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is WSJSATMFOIBOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15-13-17(9-10-18(15)25-12-6-8-19(25)26)23-20(27)16-7-5-11-24(14-16)21(28)29-22(2,3)4/h9-10,13,16H,5-8,11-12,14H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 42932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).