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

C18H28N2O2 — CID 115059166

IUPACtert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccccc1C1(CCN)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-14-8-5-6-9-15(14)18(11-12-19)10-7-13-20(18)16(21)22-17(2,3)4/h5-6,8-9H,7,10-13,19H2,1-4H3
InChIKeyOSQAJXKFYODGDL-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.57
Rot. Bonds3

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

tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 115059166) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID115059166
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccccc1C1(CCN)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O2/c1-14-8-5-6-9-15(14)18(11-12-19)10-7-13-20(18)16(21)22-17(2,3)4/h5-6,8-9H,7,10-13,19H2,1-4H3
InChIKeyOSQAJXKFYODGDL-UHFFFAOYSA-N
XLogP3.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2-aminoethyl)-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 115059171
tert-butyl 2-(2-aminoethyl)-2-(3-methylphenyl)piperidine-1-carboxylate
CID 115059177
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
CID 135390684
tert-butyl 4-(2-aminoethyl)-4-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 68895447
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
tert-butyl 3-hydroxy-3-(2-methylphenyl)-2-oxopyrrolidine-1-carboxylate
CID 142697827
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate
CID 143697457
tert-butyl 2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenylpyrrolidine-1-carboxylate
CID 19960250
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate (CID 115059166) is tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate is Cc1ccccc1C1(CCN)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is OSQAJXKFYODGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-8-5-6-9-15(14)18(11-12-19)10-7-13-20(18)16(21)22-17(2,3)4/h5-6,8-9H,7,10-13,19H2,1-4H3.
What are the key properties of tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminoethyl)-2-(2-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 115059166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).