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

C12H23NO2 — CID 11564749

IUPACbutyl 2-methyl-2-pyrrolidin-3-ylpropanoate
SMILESCCCCOC(=O)C(C)(C)C1CCNC1
InChIInChI=1S/C12H23NO2/c1-4-5-8-15-11(14)12(2,3)10-6-7-13-9-10/h10,13H,4-9H2,1-3H3
InChIKeyOWJIADVHGKJZOC-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.97
Rot. Bonds5

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

butyl 2-methyl-2-pyrrolidin-3-ylpropanoate (PubChem CID 11564749) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is butyl 2-methyl-2-pyrrolidin-3-ylpropanoate.

Molecular Properties

Compound Namebutyl 2-methyl-2-pyrrolidin-3-ylpropanoate
PubChem CID11564749
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namebutyl 2-methyl-2-pyrrolidin-3-ylpropanoate
SMILESCCCCOC(=O)C(C)(C)C1CCNC1
InChIInChI=1S/C12H23NO2/c1-4-5-8-15-11(14)12(2,3)10-6-7-13-9-10/h10,13H,4-9H2,1-3H3
InChIKeyOWJIADVHGKJZOC-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-pyrrolidin-3-ylpropanamide;hydrochloride
CID 118918407
1-butoxy-2-[(3R)-pyrrolidin-3-yl]propan-2-ol
CID 66758977
3-(2-methylheptan-2-yl)pyrrolidine
CID 139502538
2-methyl-2-pyrrolidin-3-ylpropanoic acid
CID 82652022
3-(5-methyldecan-5-yl)pyrrolidine
CID 139342176
methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid
CID 175791959
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
oxan-4-ylmethyl 2-methyl-2-piperidin-3-ylpropanoate
CID 83197371
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
2-[(3S)-pyrrolidin-3-yl]ethyl 2,2-dimethylpropanoate
CID 174748022
2-thiophen-2-ylethyl 2-methyl-2-piperidin-3-ylpropanoate
CID 83197142
butyl [(3S)-pyrrolidin-3-yl]oxysulfonylformate
CID 87318884

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-2-pyrrolidin-3-ylpropanoate?
The IUPAC name of butyl 2-methyl-2-pyrrolidin-3-ylpropanoate (CID 11564749) is butyl 2-methyl-2-pyrrolidin-3-ylpropanoate.
What is the SMILES notation for butyl 2-methyl-2-pyrrolidin-3-ylpropanoate?
The canonical SMILES for butyl 2-methyl-2-pyrrolidin-3-ylpropanoate is CCCCOC(=O)C(C)(C)C1CCNC1.
What is the InChIKey of butyl 2-methyl-2-pyrrolidin-3-ylpropanoate?
The InChIKey is OWJIADVHGKJZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-8-15-11(14)12(2,3)10-6-7-13-9-10/h10,13H,4-9H2,1-3H3.
What are the key properties of butyl 2-methyl-2-pyrrolidin-3-ylpropanoate?
butyl 2-methyl-2-pyrrolidin-3-ylpropanoate has a molecular weight of 213.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-2-pyrrolidin-3-ylpropanoate is sourced from PubChem (CID 11564749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).