tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate

C16H27NO2 — CID 164686762

IUPACtert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=C1CCCCC1
InChIInChI=1S/C16H27NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h12,14H,4-11H2,1-3H3
InChIKeyMZVCSEKZZXZOAH-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.28
Rot. Bonds1

About tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate (PubChem CID 164686762) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate
PubChem CID164686762
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nametert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=C1CCCCC1
InChIInChI=1S/C16H27NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h12,14H,4-11H2,1-3H3
InChIKeyMZVCSEKZZXZOAH-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.28
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 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate (CID 164686762) is tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C=C1CCCCC1.
What is the InChIKey of tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate?
The InChIKey is MZVCSEKZZXZOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h12,14H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclohexylidenemethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164686762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).