3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate

C17H22N2O5 — CID 150984275

IUPAC3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)OCc2ccccc2)C(N)C1=O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-9-12(13(18)14(19)20)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-13H,9-10,18H2,1-3H3
InChIKeyLQSZVUFXGSQJMB-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.45
Rot. Bonds3

About 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate

3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 150984275) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
PubChem CID150984275
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)OCc2ccccc2)C(N)C1=O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-9-12(13(18)14(19)20)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-13H,9-10,18H2,1-3H3
InChIKeyLQSZVUFXGSQJMB-UHFFFAOYSA-N
XLogP1.45
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate (CID 150984275) is 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC(C(=O)OCc2ccccc2)C(N)C1=O.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is LQSZVUFXGSQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-9-12(13(18)14(19)20)15(21)23-10-11-7-5-4-6-8-11/h4-8,12-13H,9-10,18H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate?
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 150984275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).