16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid

C21H41NO4 — CID 166729268

IUPAC16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid
SMILESCO[C@H]1CCN(C(O)CCCCCCCCCCCCCCC(=O)O)C1
InChIInChI=1S/C21H41NO4/c1-26-19-16-17-22(18-19)20(23)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/t19-,20?/m0/s1
InChIKeyXXPNQVNHJPKTLN-XJDOXCRVSA-N
MW371.56 g/mol
LogP4.57
Rot. Bonds17

About 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid

16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid (PubChem CID 166729268) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid.

Molecular Properties

Compound Name16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid
PubChem CID166729268
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid
SMILESCO[C@H]1CCN(C(O)CCCCCCCCCCCCCCC(=O)O)C1
InChIInChI=1S/C21H41NO4/c1-26-19-16-17-22(18-19)20(23)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/t19-,20?/m0/s1
InChIKeyXXPNQVNHJPKTLN-XJDOXCRVSA-N
XLogP4.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103535134
3-(3-methoxypyrrolidin-1-yl)pentanoic acid
CID 103540425
2-(3-methoxypyrrolidin-1-yl)propanoic acid
CID 103535131
4-[(4-methoxypiperidine-1-carbonyl)-methylamino]butanoic acid
CID 43373246
methoxymethane;16-methylheptadecanoic acid
CID 175921970
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808
(3S)-1-(1,3-dichloropropan-2-yl)-3-methoxypyrrolidine
CID 162371914
1-butan-2-yl-3-methoxypyrrolidine
CID 146427472
13-methoxyhenicosanoic acid
CID 15389271
4-[(3-methoxypyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 103535057
4-hydroxy-1-(3-methoxypyrrolidin-1-yl)pentan-1-one
CID 103540685
4-[(3S)-3-methoxypiperidin-1-yl]-4-oxobutanoic acid
CID 129412716

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid?
The IUPAC name of 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid (CID 166729268) is 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid.
What is the SMILES notation for 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid?
The canonical SMILES for 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid is CO[C@H]1CCN(C(O)CCCCCCCCCCCCCCC(=O)O)C1.
What is the InChIKey of 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid?
The InChIKey is XXPNQVNHJPKTLN-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H41NO4/c1-26-19-16-17-22(18-19)20(23)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25)/t19-,20?/m0/s1.
What are the key properties of 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid?
16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid has a molecular weight of 371.56 g/mol, XLogP of 4.57, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid is sourced from PubChem (CID 166729268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).