tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate

C13H23NO2 — CID 137387742

IUPACtert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate
SMILESCC(C)/C=C1/CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)8-11-6-7-14(9-11)12(15)16-13(3,4)5/h8,10H,6-7,9H2,1-5H3/b11-8-
InChIKeyXGECZYDSWKFYCJ-FLIBITNWSA-N
MW225.33 g/mol
LogP3.21
Rot. Bonds1

About tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate

tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate (PubChem CID 137387742) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate
PubChem CID137387742
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate
SMILESCC(C)/C=C1/CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO2/c1-10(2)8-11-6-7-14(9-11)12(15)16-13(3,4)5/h8,10H,6-7,9H2,1-5H3/b11-8-
InChIKeyXGECZYDSWKFYCJ-FLIBITNWSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate (CID 137387742) is tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate is CC(C)/C=C1/CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate?
The InChIKey is XGECZYDSWKFYCJ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)8-11-6-7-14(9-11)12(15)16-13(3,4)5/h8,10H,6-7,9H2,1-5H3/b11-8-.
What are the key properties of tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate?
tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(2-methylpropylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 137387742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).