tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate

C14H23NO3 — CID 15307582

IUPACtert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate
SMILESCC(C)=CC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-12(16)11-7-6-8-15(11)13(17)18-14(3,4)5/h9,11H,6-8H2,1-5H3
InChIKeyYXQWWEZWOZQWAV-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate (PubChem CID 15307582) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate
PubChem CID15307582
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate
SMILESCC(C)=CC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-12(16)11-7-6-8-15(11)13(17)18-14(3,4)5/h9,11H,6-8H2,1-5H3
InChIKeyYXQWWEZWOZQWAV-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.92
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 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
tert-butyl (2R)-2-[(E)-but-2-enoyl]piperidine-1-carboxylate
CID 165462634
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 81004131
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 14011210
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate (CID 15307582) is tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate is CC(C)=CC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate?
The InChIKey is YXQWWEZWOZQWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)9-12(16)11-7-6-8-15(11)13(17)18-14(3,4)5/h9,11H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15307582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).