hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate

C21H39NO4 — CID 98048181

IUPAChexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)26-21(24)19-16-15-18-22(19)25/h19,25H,2-18H2,1H3/t19-/m0/s1
InChIKeyYDXJJDRXKAQBIE-IBGZPJMESA-N
MW369.55 g/mol
LogP5.39
Rot. Bonds15

About hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate

hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate (PubChem CID 98048181) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate
PubChem CID98048181
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Namehexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1O
InChIInChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)26-21(24)19-16-15-18-22(19)25/h19,25H,2-18H2,1H3/t19-/m0/s1
InChIKeyYDXJJDRXKAQBIE-IBGZPJMESA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexanoyl cyclopropanecarboxylate
CID 174962910
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate (CID 98048181) is hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1O.
What is the InChIKey of hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YDXJJDRXKAQBIE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)26-21(24)19-16-15-18-22(19)25/h19,25H,2-18H2,1H3/t19-/m0/s1.
What are the key properties of hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate?
hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate has a molecular weight of 369.55 g/mol, XLogP of 5.39, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl (2S)-1-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 98048181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).