tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate

C15H22N2O2 — CID 142654201

IUPACtert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)11-8-9-17(10-11)13-6-4-12(16)5-7-13/h4-7,11H,8-10,16H2,1-3H3
InChIKeyMHEQHEMIEVGTCH-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate

tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate (PubChem CID 142654201) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
PubChem CID142654201
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)11-8-9-17(10-11)13-6-4-12(16)5-7-13/h4-7,11H,8-10,16H2,1-3H3
InChIKeyMHEQHEMIEVGTCH-UHFFFAOYSA-N
XLogP2.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate (CID 142654201) is tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CCN(c2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate?
The InChIKey is MHEQHEMIEVGTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)11-8-9-17(10-11)13-6-4-12(16)5-7-13/h4-7,11H,8-10,16H2,1-3H3.
What are the key properties of tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate?
tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 142654201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).