hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate

C22H43NO2 — CID 122661021

IUPAChexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)[C@H]1CCCN1C
InChIInChI=1S/C22H43NO2/c1-4-6-7-8-9-10-11-12-13-14-17-20(16-5-2)25-22(24)21-18-15-19-23(21)3/h20-21H,4-19H2,1-3H3/t20?,21-/m1/s1
InChIKeyYJJFQWJISGTMBS-BPGUCPLFSA-N
MW353.59 g/mol
LogP6.10
Rot. Bonds15

About hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate

hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate (PubChem CID 122661021) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate
PubChem CID122661021
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Namehexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)[C@H]1CCCN1C
InChIInChI=1S/C22H43NO2/c1-4-6-7-8-9-10-11-12-13-14-17-20(16-5-2)25-22(24)21-18-15-19-23(21)3/h20-21H,4-19H2,1-3H3/t20?,21-/m1/s1
InChIKeyYJJFQWJISGTMBS-BPGUCPLFSA-N
XLogP6.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.10
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

Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
2-(1-Methyl-1-pyrrolidin-1-iumyl)acetic acid cyclododecyl ester
CID 6620919
1-Acetyl-4-acetoxyproline, cetyl ester
CID 101603178
(2S,4R)-4-hexadecanoyloxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid chloride
CID 44382080
Proline cetyl ester
CID 126153
Proline, N-methyl-, butyl ester
CID 527835
Hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 86010353
Antitumor agent-115
CID 168476172
Octadecyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638310
Octyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638532
Decyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638647

Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate (CID 122661021) is hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate is CCCCCCCCCCCCC(CCC)OC(=O)[C@H]1CCCN1C.
What is the InChIKey of hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is YJJFQWJISGTMBS-BPGUCPLFSA-N. The full InChI is InChI=1S/C22H43NO2/c1-4-6-7-8-9-10-11-12-13-14-17-20(16-5-2)25-22(24)21-18-15-19-23(21)3/h20-21H,4-19H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate?
hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 353.59 g/mol, XLogP of 6.10, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl (2R)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 122661021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).