tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate

C16H21NO3 — CID 14504091

IUPACtert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)13-10-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyDDWJVHYAWHGDAI-OLZOCXBDSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 14504091) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
PubChem CID14504091
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)13-10-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyDDWJVHYAWHGDAI-OLZOCXBDSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
tert-butyl 7-benzyl-5-methyl-2,3,4,7-tetrahydro-1H-azepine-2-carboxylate
CID 90886408
tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11820076
tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805804
3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 85436082
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 57437564
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692
methyl 5-benzyl-6-oxopiperazine-2-carboxylate
CID 13057028

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate (CID 14504091) is tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is DDWJVHYAWHGDAI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)13-10-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 14504091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).