tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate

C17H26N2O2 — CID 84814865

IUPACtert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2C(CN)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2/c1-12-5-7-13(8-6-12)15-14(11-18)9-10-19(15)16(20)21-17(2,3)4/h5-8,14-15H,9-11,18H2,1-4H3
InChIKeyLVIZTKKJDPWIAC-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 84814865) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID84814865
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2C(CN)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2/c1-12-5-7-13(8-6-12)15-14(11-18)9-10-19(15)16(20)21-17(2,3)4/h5-8,14-15H,9-11,18H2,1-4H3
InChIKeyLVIZTKKJDPWIAC-UHFFFAOYSA-N
XLogP3.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 83855972
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 3-(aminomethyl)-2-cyclobutylpyrrolidine-1-carboxylate
CID 84804762
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
[(2S,3R)-1-methyl-2-(4-methylphenyl)piperidin-3-yl]methanamine
CID 82393146

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate (CID 84814865) is tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate is Cc1ccc(C2C(CN)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is LVIZTKKJDPWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-5-7-13(8-6-12)15-14(11-18)9-10-19(15)16(20)21-17(2,3)4/h5-8,14-15H,9-11,18H2,1-4H3.
What are the key properties of tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 84814865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).