(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid

C13H20FNO3 — CID 122126142

IUPAC(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CCCC(F)C2)C[C@H]1C(=O)O
InChIInChI=1S/C13H20FNO3/c1-8-6-15(7-11(8)13(17)18)12(16)9-3-2-4-10(14)5-9/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9?,10?,11-/m1/s1
InChIKeyZEEWXOIONSCCEW-AGVGLQIMSA-N
MW257.30 g/mol
LogP1.69
Rot. Bonds2

About (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122126142) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122126142
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2CCCC(F)C2)C[C@H]1C(=O)O
InChIInChI=1S/C13H20FNO3/c1-8-6-15(7-11(8)13(17)18)12(16)9-3-2-4-10(14)5-9/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9?,10?,11-/m1/s1
InChIKeyZEEWXOIONSCCEW-AGVGLQIMSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorocyclohexanecarbonyl)-3-methylpiperidine-4-carboxylic acid
CID 122129406
1-(cyclobutanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721542
1-(3-aminocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721453
cis-(1S,3R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 124552883
[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 129349020
(3S,4S)-4-methyl-1-(4-propan-2-ylcyclohexanecarbonyl)pyrrolidine-3-carboxylic acid
CID 120952125
3-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63790111
2-(3,4-dimethylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978927
1-(2-methylcyclopentanecarbonyl)azetidine-3-carboxylic acid
CID 107175545
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952489
(3S,4S)-1-(1-ethylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953583

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122126142) is (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)C2CCCC(F)C2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZEEWXOIONSCCEW-AGVGLQIMSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-8-6-15(7-11(8)13(17)18)12(16)9-3-2-4-10(14)5-9/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9?,10?,11-/m1/s1.
What are the key properties of (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 257.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122126142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).