tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane

C14H25NO3 — CID 144773533

IUPACtert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
SMILESC=C1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C12H19NO3.C2H6/c1-8-6-10(9(2)14)13(7-8)11(15)16-12(3,4)5;1-2/h10H,1,6-7H2,2-5H3;1-2H3/t10-;/m0./s1
InChIKeyJKVBZRPXNZCOJL-PPHPATTJSA-N
MW255.36 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane

tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane (PubChem CID 144773533) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
PubChem CID144773533
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
SMILESC=C1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.CC
InChIInChI=1S/C12H19NO3.C2H6/c1-8-6-10(9(2)14)13(7-8)11(15)16-12(3,4)5;1-2/h10H,1,6-7H2,2-5H3;1-2H3/t10-;/m0./s1
InChIKeyJKVBZRPXNZCOJL-PPHPATTJSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
1-(1-acetyl-4-methylidenepyrrolidin-2-yl)ethanone
CID 142269029
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 146518510
tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
CID 136621600
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl (2R)-2-(2-tert-butylsilyloxypropan-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 154115849
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane (CID 144773533) is tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane is C=C1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.CC.
What is the InChIKey of tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane?
The InChIKey is JKVBZRPXNZCOJL-PPHPATTJSA-N. The full InChI is InChI=1S/C12H19NO3.C2H6/c1-8-6-10(9(2)14)13(7-8)11(15)16-12(3,4)5;1-2/h10H,1,6-7H2,2-5H3;1-2H3/t10-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane?
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane has a molecular weight of 255.36 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144773533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).