tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate

C15H25NO3 — CID 139497852

IUPACtert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C15H25NO3/c1-7-8-12-10(2)9-16(13(12)11(3)17)14(18)19-15(4,5)6/h7,10,12-13H,1,8-9H2,2-6H3/t10-,12+,13+/m0/s1
InChIKeyQDCRITDMOWFKLM-CYZMBNFOSA-N
MW267.37 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 139497852) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID139497852
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@H]1[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C15H25NO3/c1-7-8-12-10(2)9-16(13(12)11(3)17)14(18)19-15(4,5)6/h7,10,12-13H,1,8-9H2,2-6H3/t10-,12+,13+/m0/s1
InChIKeyQDCRITDMOWFKLM-CYZMBNFOSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate (CID 139497852) is tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@H]1[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is QDCRITDMOWFKLM-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H25NO3/c1-7-8-12-10(2)9-16(13(12)11(3)17)14(18)19-15(4,5)6/h7,10,12-13H,1,8-9H2,2-6H3/t10-,12+,13+/m0/s1.
What are the key properties of tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R)-2-acetyl-4-methyl-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139497852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).