(2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid

C23H41NO5 — CID 90111056

IUPAC(2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCN(C(C)=O)[C@@H]1C(=O)O
InChIInChI=1S/C23H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)29-20-17-18-24(19(2)25)22(20)23(27)28/h20,22H,3-18H2,1-2H3,(H,27,28)/t20?,22-/m0/s1
InChIKeyPJUNESAWSWEFFZ-IAXKEJLGSA-N
MW411.58 g/mol
LogP5.08
Rot. Bonds16

About (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid

(2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid (PubChem CID 90111056) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid
PubChem CID90111056
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name(2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCN(C(C)=O)[C@@H]1C(=O)O
InChIInChI=1S/C23H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)29-20-17-18-24(19(2)25)22(20)23(27)28/h20,22H,3-18H2,1-2H3,(H,27,28)/t20?,22-/m0/s1
InChIKeyPJUNESAWSWEFFZ-IAXKEJLGSA-N
XLogP5.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid (CID 90111056) is (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)OC1CCN(C(C)=O)[C@@H]1C(=O)O.
What is the InChIKey of (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid?
The InChIKey is PJUNESAWSWEFFZ-IAXKEJLGSA-N. The full InChI is InChI=1S/C23H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)29-20-17-18-24(19(2)25)22(20)23(27)28/h20,22H,3-18H2,1-2H3,(H,27,28)/t20?,22-/m0/s1.
What are the key properties of (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid?
(2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid has a molecular weight of 411.58 g/mol, XLogP of 5.08, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-3-hexadecanoyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).