tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate

C16H24N2O2 — CID 98008226

IUPACtert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@@H](c2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyBWFWSLBYPKMSLX-ZIAGYGMSSA-N
MW276.38 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 98008226) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID98008226
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@@H](c2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyBWFWSLBYPKMSLX-ZIAGYGMSSA-N
XLogP2.60
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate (CID 98008226) is tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CN)[C@@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is BWFWSLBYPKMSLX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12/h4-8,13-14H,9-11,17H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 98008226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).