1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one

C22H41NO2 — CID 574711

IUPAC1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one
SMILESCCCCCCCCCCCC1OC1CCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-15-20-21(25-20)16-11-12-17-22(24)23-18-13-14-19-23/h20-21H,2-19H2,1H3
InChIKeyOTNUUIIVGJTXGI-UHFFFAOYSA-N
MW351.58 g/mol
LogP5.86
Rot. Bonds15

About 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one

1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one (PubChem CID 574711) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one
PubChem CID574711
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one
SMILESCCCCCCCCCCCC1OC1CCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-15-20-21(25-20)16-11-12-17-22(24)23-18-13-14-19-23/h20-21H,2-19H2,1H3
InChIKeyOTNUUIIVGJTXGI-UHFFFAOYSA-N
XLogP5.86
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-9-(oxiran-2-yl)nonanamide
CID 389881
N,N-diethyl-3-(oxolan-2-yl)propanamide
CID 45877850
8-(3-Octyl-oxiranyl)-octanoic acid bis-(2-hydroxy-ethyl)-amide
CID 86146473
N-(9,10-epoxyoctadecanoyl) morpholine
CID 129726701
N,N-diethyl-10-methoxyundecanamide
CID 164685444
N,N-diethyl-10-[(2-methylpropan-2-yl)oxy]undecanamide
CID 164685445
1-(4-Methylpiperazin-1-yl)-8-(3-octyloxiran-2-yl)octan-1-one
CID 277340
7-Methoxy-heptanoic acid, acetyl-octadecyl-amide
CID 536828
18-Oxo-18-(1-pyrrolidinyl)-7-octadecanol
CID 539064
1-[8-(3-Octyl-2-oxiranyl)octanoyl]pyrrolidine
CID 558103
cis-9,10-Epoxy-n-propyloctadecanamide
CID 568234
1-Oxo-1-(1-pyrrolidinyl)-6-octadecanol
CID 574652

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one (CID 574711) is 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one is CCCCCCCCCCCC1OC1CCCCC(=O)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one?
The InChIKey is OTNUUIIVGJTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-15-20-21(25-20)16-11-12-17-22(24)23-18-13-14-19-23/h20-21H,2-19H2,1H3.
What are the key properties of 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one?
1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one has a molecular weight of 351.58 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-5-(3-undecyloxiran-2-yl)pentan-1-one is sourced from PubChem (CID 574711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).