tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate

C16H23NO2 — CID 3558444

IUPACtert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)14-6-5-11-17(14)15(18)19-16(2,3)4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyBHCCYSKURJPWSW-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 3558444) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID3558444
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)14-6-5-11-17(14)15(18)19-16(2,3)4/h7-10,14H,5-6,11H2,1-4H3
InChIKeyBHCCYSKURJPWSW-UHFFFAOYSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate (CID 3558444) is tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate is Cc1ccc(C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is BHCCYSKURJPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)14-6-5-11-17(14)15(18)19-16(2,3)4/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 3558444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).