tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate

C17H22N2O4 — CID 169094514

IUPACtert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-9-13(11-19)15(21)18-14(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20,21)
InChIKeyRZKWXZZKEKTPTG-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 169094514) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID169094514
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(=O)c2ccccc2)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-9-13(11-19)15(21)18-14(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20,21)
InChIKeyRZKWXZZKEKTPTG-UHFFFAOYSA-N
XLogP2.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094506
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169078360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate (CID 169094514) is tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is RZKWXZZKEKTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-10-9-13(11-19)15(21)18-14(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20,21).
What are the key properties of tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169094514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).