tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate

C17H26N2O3 — CID 10662447

IUPACtert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate
SMILESC=CCC1(C(=O)N2CCCC2)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-5-9-17(14(20)18-11-6-7-12-18)10-8-13-19(17)15(21)22-16(2,3)4/h5,8,10H,1,6-7,9,11-13H2,2-4H3
InChIKeyBOZCERFUMGGOHO-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate

tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate (PubChem CID 10662447) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate
PubChem CID10662447
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate
SMILESC=CCC1(C(=O)N2CCCC2)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-5-9-17(14(20)18-11-6-7-12-18)10-8-13-19(17)15(21)22-16(2,3)4/h5,8,10H,1,6-7,9,11-13H2,2-4H3
InChIKeyBOZCERFUMGGOHO-UHFFFAOYSA-N
XLogP2.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
CID 169101015
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpyrrolidine-2-carboxylate
CID 6950456
ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
CID 118358736
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
tert-butyl (1S,5R)-1-prop-2-enyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102599076
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
CID 177206758
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 2-ethenyl-2-methylpiperidine-1-carboxylate
CID 166068808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate (CID 10662447) is tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate is C=CCC1(C(=O)N2CCCC2)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate?
The InChIKey is BOZCERFUMGGOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-9-17(14(20)18-11-6-7-12-18)10-8-13-19(17)15(21)22-16(2,3)4/h5,8,10H,1,6-7,9,11-13H2,2-4H3.
What are the key properties of tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate?
tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10662447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).