1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one

C22H43NO2 — CID 170241692

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)23-19-16-17-21(23)20-25-2/h21H,3-20H2,1-2H3/t21-/m0/s1
InChIKeyUPOCMQWJVNQXDC-NRFANRHFSA-N
MW353.59 g/mol
LogP6.11
Rot. Bonds16

About 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one (PubChem CID 170241692) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
PubChem CID170241692
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1COC
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)23-19-16-17-21(23)20-25-2/h21H,3-20H2,1-2H3/t21-/m0/s1
InChIKeyUPOCMQWJVNQXDC-NRFANRHFSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
CID 112748469
1-tetradecanoylpyrrolidine-2-carbaldehyde
CID 139473494
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one (CID 170241692) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1COC.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
The InChIKey is UPOCMQWJVNQXDC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)23-19-16-17-21(23)20-25-2/h21H,3-20H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one has a molecular weight of 353.59 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one is sourced from PubChem (CID 170241692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).