tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate

C19H24N2O4 — CID 169094506

IUPACtert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(=O)C=Cc2ccccc2)C1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(24)21-12-11-15(13-21)17(23)20-16(22)10-9-14-7-5-4-6-8-14/h4-10,15H,11-13H2,1-3H3,(H,20,22,23)
InChIKeyFXJQEDYNISWCEB-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 169094506) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID169094506
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(=O)C=Cc2ccccc2)C1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(24)21-12-11-15(13-21)17(23)20-16(22)10-9-14-7-5-4-6-8-14/h4-10,15H,11-13H2,1-3H3,(H,20,22,23)
InChIKeyFXJQEDYNISWCEB-UHFFFAOYSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 175146668
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
4-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]piperidine-1-carboxylic acid
CID 174690173
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate (CID 169094506) is tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NC(=O)C=Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is FXJQEDYNISWCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-19(2,3)25-18(24)21-12-11-15(13-21)17(23)20-16(22)10-9-14-7-5-4-6-8-14/h4-10,15H,11-13H2,1-3H3,(H,20,22,23).
What are the key properties of tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.60, 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-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169094506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).