tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate

C17H25NO2 — CID 143159528

IUPACtert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-13-10-11-15(12-14-8-6-5-7-9-14)18(13)16(19)20-17(2,3)4/h5-9,13,15H,10-12H2,1-4H3/t13?,15-/m1/s1
InChIKeyJJUSHBFFZDDMNV-AWKYBWMHSA-N
MW275.39 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate

tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate (PubChem CID 143159528) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
PubChem CID143159528
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
SMILESCC1CC[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-13-10-11-15(12-14-8-6-5-7-9-14)18(13)16(19)20-17(2,3)4/h5-9,13,15H,10-12H2,1-4H3/t13?,15-/m1/s1
InChIKeyJJUSHBFFZDDMNV-AWKYBWMHSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
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tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
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5-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171338377
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl (4R)-4-benzyloxathiazolidine-3-carboxylate
CID 153378685
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate (CID 143159528) is tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate is CC1CC[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate?
The InChIKey is JJUSHBFFZDDMNV-AWKYBWMHSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-10-11-15(12-14-8-6-5-7-9-14)18(13)16(19)20-17(2,3)4/h5-9,13,15H,10-12H2,1-4H3/t13?,15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143159528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).