tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate

C17H23NO3 — CID 71573510

IUPACtert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H23NO3/c1-12-10-14(11-13-8-6-5-7-9-13)18(15(12)19)16(20)21-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14+/m0/s1
InChIKeyWLSRPNZNBXZQET-GXTWGEPZSA-N
MW289.38 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate

tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 71573510) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
PubChem CID71573510
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H23NO3/c1-12-10-14(11-13-8-6-5-7-9-13)18(15(12)19)16(20)21-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14+/m0/s1
InChIKeyWLSRPNZNBXZQET-GXTWGEPZSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
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CID 70974571
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 130003338
trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
CID 87521326
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate (CID 71573510) is tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate is C[C@H]1C[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is WLSRPNZNBXZQET-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-10-14(11-13-8-6-5-7-9-13)18(15(12)19)16(20)21-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 71573510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).