tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate

C13H23NO2 — CID 140992404

IUPACtert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate
SMILESC=C(C)C1(CC(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C13H23NO2/c1-10(2)13(6-7-14-9-13)8-11(15)16-12(3,4)5/h14H,1,6-9H2,2-5H3
InChIKeyZKXXRAIVTNHBOR-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate

tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate (PubChem CID 140992404) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate
PubChem CID140992404
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate
SMILESC=C(C)C1(CC(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C13H23NO2/c1-10(2)13(6-7-14-9-13)8-11(15)16-12(3,4)5/h14H,1,6-9H2,2-5H3
InChIKeyZKXXRAIVTNHBOR-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-propylpyrrolidine-3-carboxylate
CID 63144849
tert-butyl 3-(3-methylpyrrolidin-3-yl)propanoate
CID 157413904
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-3-carboxylate
CID 166000123
tert-butyl 2-(3-ethylazetidin-3-yl)acetate
CID 118030861
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158776488
tert-butyl 2-[1-[methoxy(methyl)carbamoyl]cyclopropyl]acetate
CID 58431089
tert-butyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82387927
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 158639517
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium
CID 87709810
N-(2,2-dimethylpropyl)-3-ethyl-N-methoxypyrrolidine-3-carboxamide
CID 114277114
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate (CID 140992404) is tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate is C=C(C)C1(CC(=O)OC(C)(C)C)CCNC1.
What is the InChIKey of tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate?
The InChIKey is ZKXXRAIVTNHBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)13(6-7-14-9-13)8-11(15)16-12(3,4)5/h14H,1,6-9H2,2-5H3.
What are the key properties of tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate?
tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate has a molecular weight of 225.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-prop-1-en-2-ylpyrrolidin-3-yl)acetate is sourced from PubChem (CID 140992404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).