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'}

Analyze tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate 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 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl 1-pyridin-3-ylpiperidine-4-carboxylate
CID 21334263
tert-butyl 1-[1-(5-amino-2-pyridinyl)piperidin-4-yl]azetidine-3-carboxylate
CID 166113221
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
1-(4-aminophenyl)-N-methoxy-N-methylpiperidine-4-carboxamide;dihydrochloride
CID 87543017
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl (3R)-1-(3-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 129371703
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229

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).