(3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H23FN2O4 — CID 129467783

IUPAC(3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CC[C@@](F)(C(=O)O)C2)C1
InChIInChI=1S/C15H23FN2O4/c1-2-4-12(19)17-7-3-5-11(9-17)13(20)18-8-6-15(16,10-18)14(21)22/h11H,2-10H2,1H3,(H,21,22)/t11-,15-/m0/s1
InChIKeyJZNPAYSPEWJNLC-NHYWBVRUSA-N
MW314.36 g/mol
LogP1.05
Rot. Bonds4

About (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

(3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 129467783) has the molecular formula C15H23FN2O4 and a molecular weight of 314.36 g/mol. Its IUPAC name is (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID129467783
Molecular FormulaC15H23FN2O4
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Name(3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CC[C@@](F)(C(=O)O)C2)C1
InChIInChI=1S/C15H23FN2O4/c1-2-4-12(19)17-7-3-5-11(9-17)13(20)18-8-6-15(16,10-18)14(21)22/h11H,2-10H2,1H3,(H,21,22)/t11-,15-/m0/s1
InChIKeyJZNPAYSPEWJNLC-NHYWBVRUSA-N
XLogP1.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Fluoro-1-(4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 115731683
3-Fluoro-1-pentanoylpyrrolidine-3-carboxylic acid
CID 115731692
3-Fluoro-1-(2-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 115731710
3-Fluoro-1-(3-methylcyclobutanecarbonyl)pyrrolidine-3-carboxylic acid
CID 115910026
(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119137281
4-[3-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]butanoic acid
CID 119139177
3-[3-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
CID 119139178
3-[3-[Propyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
CID 119139203
1-(3,5-Dimethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258141
1-(3-Ethyl-4-methylpentanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258347
3-Fluoro-1-[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258375
3-Fluoro-1-(1-methyl-2-oxopiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258523

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 129467783) is (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is CCCC(=O)N1CCC[C@H](C(=O)N2CC[C@@](F)(C(=O)O)C2)C1.
What is the InChIKey of (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is JZNPAYSPEWJNLC-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H23FN2O4/c1-2-4-12(19)17-7-3-5-11(9-17)13(20)18-8-6-15(16,10-18)14(21)22/h11H,2-10H2,1H3,(H,21,22)/t11-,15-/m0/s1.
What are the key properties of (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
(3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-1-butanoylpiperidine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129467783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).