butyl 3-pyrrolidin-1-ylpropanoate

C11H21NO2 — CID 13023857

IUPACbutyl 3-pyrrolidin-1-ylpropanoate
SMILESCCCCOC(=O)CCN1CCCC1
InChIInChI=1S/C11H21NO2/c1-2-3-10-14-11(13)6-9-12-7-4-5-8-12/h2-10H2,1H3
InChIKeyXXMKSCBPGSEBKV-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.82
Rot. Bonds6

About butyl 3-pyrrolidin-1-ylpropanoate

butyl 3-pyrrolidin-1-ylpropanoate (PubChem CID 13023857) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is butyl 3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namebutyl 3-pyrrolidin-1-ylpropanoate
PubChem CID13023857
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namebutyl 3-pyrrolidin-1-ylpropanoate
SMILESCCCCOC(=O)CCN1CCCC1
InChIInChI=1S/C11H21NO2/c1-2-3-10-14-11(13)6-9-12-7-4-5-8-12/h2-10H2,1H3
InChIKeyXXMKSCBPGSEBKV-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(pyrrolidin-1-yl)propanoate
CID 89167
Ethyl 1-pyrrolidinepropanoate
CID 80590
Ethyl 3-(diethylamino)propionate
CID 79649
Ethyl 3-(dipropylamino)propanoate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
1-Pyrrolidine butyric acid, ethyl ester
CID 210998
Methyl 2-methyl-3-(pyrrolidin-1-yl)propanoate
CID 107233
Ammonium, (2-carboxyethyl)trimethyl-, iodide, n-butyl ester
CID 29657
3-Ethoxy-N-ethyl-N,N-dimethyl-3-oxopropan-1-aminium iodide
CID 30907
Ammonium, (2-carboxyethyl)diethylmethyl-, iodide, ethyl ester
CID 30909
1-(3-Methoxy-3-oxopropyl)-1-methylpyrrolidin-1-ium iodide
CID 89172
1-(3-Ethoxy-3-oxopropyl)-1-methylpyrrolidin-1-ium iodide
CID 89174

Frequently Asked Questions

What is the IUPAC name of butyl 3-pyrrolidin-1-ylpropanoate?
The IUPAC name of butyl 3-pyrrolidin-1-ylpropanoate (CID 13023857) is butyl 3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for butyl 3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for butyl 3-pyrrolidin-1-ylpropanoate is CCCCOC(=O)CCN1CCCC1.
What is the InChIKey of butyl 3-pyrrolidin-1-ylpropanoate?
The InChIKey is XXMKSCBPGSEBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-3-10-14-11(13)6-9-12-7-4-5-8-12/h2-10H2,1H3.
What are the key properties of butyl 3-pyrrolidin-1-ylpropanoate?
butyl 3-pyrrolidin-1-ylpropanoate has a molecular weight of 199.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 13023857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).