tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate

C17H26N2O2 — CID 67239593

IUPACtert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCc2ccc(N)cc2)C1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-11-10-14(12-19)5-4-13-6-8-15(18)9-7-13/h6-9,14H,4-5,10-12,18H2,1-3H3/t14-/m0/s1
InChIKeyHUGRIQUJHSJKSX-AWEZNQCLSA-N
MW290.41 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 67239593) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID67239593
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCc2ccc(N)cc2)C1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-11-10-14(12-19)5-4-13-6-8-15(18)9-7-13/h6-9,14H,4-5,10-12,18H2,1-3H3/t14-/m0/s1
InChIKeyHUGRIQUJHSJKSX-AWEZNQCLSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-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 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl (3S)-3-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboxylate
CID 174158092
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
CID 143704360
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidine-1-carboxylate
CID 171807719

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate (CID 67239593) is tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CCc2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is HUGRIQUJHSJKSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-11-10-14(12-19)5-4-13-6-8-15(18)9-7-13/h6-9,14H,4-5,10-12,18H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67239593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).