butyl 2-methyl-3-pyrrolidin-1-ylpropanoate

C12H23NO2 — CID 139756168

IUPACbutyl 2-methyl-3-pyrrolidin-1-ylpropanoate
SMILESCCCCOC(=O)C(C)CN1CCCC1
InChIInChI=1S/C12H23NO2/c1-3-4-9-15-12(14)11(2)10-13-7-5-6-8-13/h11H,3-10H2,1-2H3
InChIKeyMPXGRXZDMCQRNV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds6

About butyl 2-methyl-3-pyrrolidin-1-ylpropanoate

butyl 2-methyl-3-pyrrolidin-1-ylpropanoate (PubChem CID 139756168) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is butyl 2-methyl-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namebutyl 2-methyl-3-pyrrolidin-1-ylpropanoate
PubChem CID139756168
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namebutyl 2-methyl-3-pyrrolidin-1-ylpropanoate
SMILESCCCCOC(=O)C(C)CN1CCCC1
InChIInChI=1S/C12H23NO2/c1-3-4-9-15-12(14)11(2)10-13-7-5-6-8-13/h11H,3-10H2,1-2H3
InChIKeyMPXGRXZDMCQRNV-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
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
1-Pyrrolidine butyric acid, ethyl ester
CID 210998
Methyl 2-methyl-3-(pyrrolidin-1-yl)propanoate
CID 107233
1-(3-Methoxy-3-oxopropyl)-1-methylpyrrolidin-1-ium iodide
CID 89172
1-(3-Ethoxy-3-oxopropyl)-1-methylpyrrolidin-1-ium iodide
CID 89174
Methyl 3-[cyclopropyl(oxolan-3-ylmethyl)amino]propanoate
CID 53517199
Ethyl 3-(1-pyrrolidinyl)butanoate
CID 24975275
Ethyl 3-(dibutylamino)propanoate
CID 88373
Ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
N-(3-Ethoxy-3-oxopropyl)-N-(2-methylpropyl)-beta-alanine ethyl ester
CID 13216309
Methyl 3-(1-methylpyrrolidin-1-ium-1-yl)propanoate
CID 89173

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of butyl 2-methyl-3-pyrrolidin-1-ylpropanoate (CID 139756168) is butyl 2-methyl-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for butyl 2-methyl-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for butyl 2-methyl-3-pyrrolidin-1-ylpropanoate is CCCCOC(=O)C(C)CN1CCCC1.
What is the InChIKey of butyl 2-methyl-3-pyrrolidin-1-ylpropanoate?
The InChIKey is MPXGRXZDMCQRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-9-15-12(14)11(2)10-13-7-5-6-8-13/h11H,3-10H2,1-2H3.
What are the key properties of butyl 2-methyl-3-pyrrolidin-1-ylpropanoate?
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate has a molecular weight of 213.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 139756168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).