tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate

C17H26N2O2 — CID 124925235

IUPACtert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccccc2)[C@H]1CN
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)14-9-10-19(15(14)11-18)12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m1/s1
InChIKeyIOAGBFOCXFRONA-CABCVRRESA-N
MW290.41 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate

tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate (PubChem CID 124925235) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
PubChem CID124925235
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccccc2)[C@H]1CN
InChIInChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)14-9-10-19(15(14)11-18)12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m1/s1
InChIKeyIOAGBFOCXFRONA-CABCVRRESA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
CID 54226907
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
(2R,3S)-1-benzyl-2-(hydroxymethyl)pyrrolidin-3-ol
CID 10998222
tert-butyl (2S)-4-benzyl-2-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 176819673
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate (CID 124925235) is tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccccc2)[C@H]1CN.
What is the InChIKey of tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate?
The InChIKey is IOAGBFOCXFRONA-CABCVRRESA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)14-9-10-19(15(14)11-18)12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate?
tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 124925235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).