propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate

C21H39NO3 — CID 70443541

IUPACpropan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OC(C)C)N1CCCC1=O
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-15-19(21(24)25-18(2)3)22-17-14-16-20(22)23/h18-19H,4-17H2,1-3H3
InChIKeyMILVOAUBDGDTAQ-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.24
Rot. Bonds14

About propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate

propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate (PubChem CID 70443541) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate
PubChem CID70443541
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Namepropan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OC(C)C)N1CCCC1=O
InChIInChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-15-19(21(24)25-18(2)3)22-17-14-16-20(22)23/h18-19H,4-17H2,1-3H3
InChIKeyMILVOAUBDGDTAQ-UHFFFAOYSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.24
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

2-(2-oxopyrrolidin-1-yl)dodecanoic acid
CID 57060081
amino 2-(2-oxopyrrolidin-1-yl)pentanoate
CID 90161932
1-decan-3-ylpyrrolidin-2-one
CID 175032444
butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid
CID 167676890
1-[1-[di(docosyl)amino]ethyl]pyrrolidin-2-one
CID 21273082
1-[1-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)hexan-2-yl]pyrrolidin-2-one
CID 122202592
propan-2-yl 2-pentyloctanoate
CID 130235852
dipropan-2-yl 2-octylpropanedioate
CID 18370785
1-[(2S)-pentan-2-yl]pyrrolidin-2-one
CID 102393193

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate?
The IUPAC name of propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate (CID 70443541) is propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate.
What is the SMILES notation for propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate?
The canonical SMILES for propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate is CCCCCCCCCCCCC(C(=O)OC(C)C)N1CCCC1=O.
What is the InChIKey of propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate?
The InChIKey is MILVOAUBDGDTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-15-19(21(24)25-18(2)3)22-17-14-16-20(22)23/h18-19H,4-17H2,1-3H3.
What are the key properties of propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate?
propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate has a molecular weight of 353.55 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-oxopyrrolidin-1-yl)tetradecanoate is sourced from PubChem (CID 70443541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).