butyl 2-(2-oxopyrrolidin-1-yl)butanoate

C12H21NO3 — CID 142211549

IUPACbutyl 2-(2-oxopyrrolidin-1-yl)butanoate
SMILESCCCCOC(=O)C(CC)N1CCCC1=O
InChIInChI=1S/C12H21NO3/c1-3-5-9-16-12(15)10(4-2)13-8-6-7-11(13)14/h10H,3-9H2,1-2H3
InChIKeyQKIWNFQRULZYSC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.73
Rot. Bonds6

About butyl 2-(2-oxopyrrolidin-1-yl)butanoate

butyl 2-(2-oxopyrrolidin-1-yl)butanoate (PubChem CID 142211549) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is butyl 2-(2-oxopyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Namebutyl 2-(2-oxopyrrolidin-1-yl)butanoate
PubChem CID142211549
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebutyl 2-(2-oxopyrrolidin-1-yl)butanoate
SMILESCCCCOC(=O)C(CC)N1CCCC1=O
InChIInChI=1S/C12H21NO3/c1-3-5-9-16-12(15)10(4-2)13-8-6-7-11(13)14/h10H,3-9H2,1-2H3
InChIKeyQKIWNFQRULZYSC-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.73
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 (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
methyl (2S)-2-(2-oxopyrrolidin-1-yl)butanoate;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;(2R)-2-(2-oxopyrrolidin-1-yl)butanamide;(2S)-2-(2-oxopyrrolidin-1-yl)butanoic acid
CID 161428490
amino 2-(2-oxopyrrolidin-1-yl)pentanoate
CID 90161932
propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate
CID 70443541
2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081
methyl 2-(2-oxoazetidin-1-yl)butanoate
CID 20617418
2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid
CID 167676890
N-(cyanomethyl)-2-(2-oxopyrrolidin-1-yl)-N-propylbutanamide
CID 86819189
1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one
CID 122202592
methyl (2S)-2-[(4-ethoxy-4-oxobutyl)amino]butanoate;methyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 159535792
1-decan-3-ylpyrrolidin-2-one
CID 175032444

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-oxopyrrolidin-1-yl)butanoate?
The IUPAC name of butyl 2-(2-oxopyrrolidin-1-yl)butanoate (CID 142211549) is butyl 2-(2-oxopyrrolidin-1-yl)butanoate.
What is the SMILES notation for butyl 2-(2-oxopyrrolidin-1-yl)butanoate?
The canonical SMILES for butyl 2-(2-oxopyrrolidin-1-yl)butanoate is CCCCOC(=O)C(CC)N1CCCC1=O.
What is the InChIKey of butyl 2-(2-oxopyrrolidin-1-yl)butanoate?
The InChIKey is QKIWNFQRULZYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-9-16-12(15)10(4-2)13-8-6-7-11(13)14/h10H,3-9H2,1-2H3.
What are the key properties of butyl 2-(2-oxopyrrolidin-1-yl)butanoate?
butyl 2-(2-oxopyrrolidin-1-yl)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-oxopyrrolidin-1-yl)butanoate is sourced from PubChem (CID 142211549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).