2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid

C12H19F2NO4 — CID 114226173

IUPAC2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-19-6-4-9(11(17)18)15-10(16)8-3-2-5-12(13,14)7-8/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyHJPRTMZKGKLNAK-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.42
Rot. Bonds6

About 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid

2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid (PubChem CID 114226173) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
PubChem CID114226173
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-19-6-4-9(11(17)18)15-10(16)8-3-2-5-12(13,14)7-8/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyHJPRTMZKGKLNAK-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid
CID 114226223
4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 114226143
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 55076337
4-methoxy-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81139656
4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 62478946
2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
CID 81077203
2-[(2,2-dimethylcyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 107175397
N-(5-aminopentan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226715
(2R)-4-amino-2-[(3,3-difluorocyclopentanecarbonyl)amino]-4-oxobutanoic acid
CID 114226244

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid (CID 114226173) is 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)C1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is HJPRTMZKGKLNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-19-6-4-9(11(17)18)15-10(16)8-3-2-5-12(13,14)7-8/h8-9H,2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid?
2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 279.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 114226173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).