tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate

C24H27NO3 — CID 175146668

IUPACtert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C=Cc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C24H27NO3/c1-24(2,3)28-23(27)25-15-14-21(17-25)22(26)13-12-18-8-7-11-20(16-18)19-9-5-4-6-10-19/h4-13,16,21H,14-15,17H2,1-3H3
InChIKeyWBPSSYBFBVLDTB-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.19
Rot. Bonds4

About tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate (PubChem CID 175146668) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
PubChem CID175146668
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)C=Cc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C24H27NO3/c1-24(2,3)28-23(27)25-15-14-21(17-25)22(26)13-12-18-8-7-11-20(16-18)19-9-5-4-6-10-19/h4-13,16,21H,14-15,17H2,1-3H3
InChIKeyWBPSSYBFBVLDTB-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094506
tert-butyl 3-[(E)-3-pyridin-4-ylprop-2-enoyl]piperidine-1-carboxylate
CID 178156523
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
tert-butyl (3R)-3-[methyl-(5-phenylpyridazin-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130356629
tert-butyl 3-[3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 67348822
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 171651463
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate (CID 175146668) is tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)C=Cc2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate?
The InChIKey is WBPSSYBFBVLDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-24(2,3)28-23(27)25-15-14-21(17-25)22(26)13-12-18-8-7-11-20(16-18)19-9-5-4-6-10-19/h4-13,16,21H,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175146668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).