butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate

C12H19NO3 — CID 90057870

IUPACbutyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCN(C(=O)OCCCC)C1=O
InChIInChI=1S/C12H19NO3/c1-3-5-9-16-12(15)13-8-7-10(6-4-2)11(13)14/h4,10H,2-3,5-9H2,1H3
InChIKeyQVALDCLAEHTFNL-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.35
Rot. Bonds5

About butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate

butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 90057870) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID90057870
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namebutyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCN(C(=O)OCCCC)C1=O
InChIInChI=1S/C12H19NO3/c1-3-5-9-16-12(15)13-8-7-10(6-4-2)11(13)14/h4,10H,2-3,5-9H2,1H3
InChIKeyQVALDCLAEHTFNL-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
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butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 2,4-dioxopiperidine-1-carboxylate
CID 175709097
CID 88566510
CID 88566510
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl (4R)-4-ethyl-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 91310287
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 4-(3-iodopropyl)piperidine-1-carboxylate
CID 151178027
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
butyl 4-oxoazepane-1-carboxylate
CID 23137098

Frequently Asked Questions

What is the IUPAC name of butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate (CID 90057870) is butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1CCN(C(=O)OCCCC)C1=O.
What is the InChIKey of butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is QVALDCLAEHTFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-9-16-12(15)13-8-7-10(6-4-2)11(13)14/h4,10H,2-3,5-9H2,1H3.
What are the key properties of butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate?
butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90057870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).