tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate

C17H26N2O2 — CID 59301160

IUPACtert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@@H](N)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-12-10-14(18)15(11-13-8-6-5-7-9-13)19(12)16(20)21-17(2,3)4/h5-9,12,14-15H,10-11,18H2,1-4H3/t12?,14-,15+/m1/s1
InChIKeyZDQFSUUMVHHBRJ-UCWKZMIHSA-N
MW290.41 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate (PubChem CID 59301160) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate
PubChem CID59301160
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate
SMILESCC1C[C@@H](N)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O2/c1-12-10-14(18)15(11-13-8-6-5-7-9-13)19(12)16(20)21-17(2,3)4/h5-9,12,14-15H,10-11,18H2,1-4H3/t12?,14-,15+/m1/s1
InChIKeyZDQFSUUMVHHBRJ-UCWKZMIHSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate (CID 59301160) is tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate is CC1C[C@@H](N)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate?
The InChIKey is ZDQFSUUMVHHBRJ-UCWKZMIHSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-10-14(18)15(11-13-8-6-5-7-9-13)19(12)16(20)21-17(2,3)4/h5-9,12,14-15H,10-11,18H2,1-4H3/t12?,14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-amino-2-benzyl-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59301160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).