ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

C17H29NO4 — CID 11461094

IUPACditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-9-12-10-11-13(14(19)21-16(2,3)4)18(12)15(20)22-17(5,6)7/h8,12-13H,1,9-11H2,2-7H3/t12-,13+/m1/s1
InChIKeyCCHCWNFUVHNBAL-OLZOCXBDSA-N
MW311.42 g/mol
LogP3.67
Rot. Bonds3

About ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 11461094) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID11461094
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-8-9-12-10-11-13(14(19)21-16(2,3)4)18(12)15(20)22-17(5,6)7/h8,12-13H,1,9-11H2,2-7H3/t12-,13+/m1/s1
InChIKeyCCHCWNFUVHNBAL-OLZOCXBDSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 11461094) is ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CCHCWNFUVHNBAL-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H29NO4/c1-8-9-12-10-11-13(14(19)21-16(2,3)4)18(12)15(20)22-17(5,6)7/h8,12-13H,1,9-11H2,2-7H3/t12-,13+/m1/s1.
What are the key properties of ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11461094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).