1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid

C19H32FNO2 — CID 155368041

IUPAC1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid
SMILESCCCCCCCCCCCC[C@H](F)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C19H32FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-18(20)16-21-14-13-17(15-21)19(22)23/h13-15,18H,2-12,16H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyDGZRDGXULZMBAG-SFHVURJKSA-N
MW325.47 g/mol
LogP5.84
Rot. Bonds14

About 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid

1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid (PubChem CID 155368041) has the molecular formula C19H32FNO2 and a molecular weight of 325.47 g/mol. Its IUPAC name is 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid
PubChem CID155368041
Molecular FormulaC19H32FNO2
Molecular Weight325.47 g/mol
Exact Mass325.24
IUPAC Name1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid
SMILESCCCCCCCCCCCC[C@H](F)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C19H32FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-18(20)16-21-14-13-17(15-21)19(22)23/h13-15,18H,2-12,16H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyDGZRDGXULZMBAG-SFHVURJKSA-N
XLogP5.84
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.47
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid (CID 155368041) is 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid is CCCCCCCCCCCC[C@H](F)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid?
The InChIKey is DGZRDGXULZMBAG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H32FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-18(20)16-21-14-13-17(15-21)19(22)23/h13-15,18H,2-12,16H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid?
1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid has a molecular weight of 325.47 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 155368041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).