ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate

C17H29NO5 — CID 10980348

IUPACditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H29NO5/c1-8-9-11-10-12(14(20)22-16(2,3)4)18(13(11)19)15(21)23-17(5,6)7/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1
InChIKeyAGKCWHRDXNQITC-RYUDHWBXSA-N
MW327.42 g/mol
LogP3.28
Rot. Bonds3

About ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate (PubChem CID 10980348) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate
PubChem CID10980348
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nameditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H29NO5/c1-8-9-11-10-12(14(20)22-16(2,3)4)18(13(11)19)15(21)23-17(5,6)7/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1
InChIKeyAGKCWHRDXNQITC-RYUDHWBXSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate (CID 10980348) is ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate is CCC[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate?
The InChIKey is AGKCWHRDXNQITC-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H29NO5/c1-8-9-11-10-12(14(20)22-16(2,3)4)18(13(11)19)15(21)23-17(5,6)7/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-5-oxo-4-propylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10980348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).