3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid

C11H18FNO3 — CID 122129414

IUPAC3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1CCCCC1C(=O)NC(CF)C(=O)O
InChIInChI=1S/C11H18FNO3/c1-7-4-2-3-5-8(7)10(14)13-9(6-12)11(15)16/h7-9H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyNUBMSCZJCFBRKM-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.35
Rot. Bonds4

About 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid

3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 122129414) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID122129414
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC1CCCCC1C(=O)NC(CF)C(=O)O
InChIInChI=1S/C11H18FNO3/c1-7-4-2-3-5-8(7)10(14)13-9(6-12)11(15)16/h7-9H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyNUBMSCZJCFBRKM-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-methyl-2-[[(1R,2S)-2-methylcyclohexanecarbonyl]amino]pentanoic acid
CID 40965426
(2S)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 10538955
(2S)-5-amino-2-[(2-methylcyclopentanecarbonyl)amino]-5-oxopentanoic acid
CID 107175319
cis-(1S,2R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706762
2-methyl-3-[(2-methylcyclopentanecarbonyl)amino]butanoic acid
CID 107175904
ethane;(1R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143679818
3-methyl-2-[(2-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 107175072
3-(1H-imidazol-5-yl)-2-[(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 114010399
4-[(2-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 107175538
2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 112700765
(2R)-3-hydroxy-2-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 80747756
(2S)-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 107564252

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid (CID 122129414) is 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid is CC1CCCCC1C(=O)NC(CF)C(=O)O.
What is the InChIKey of 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is NUBMSCZJCFBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-7-4-2-3-5-8(7)10(14)13-9(6-12)11(15)16/h7-9H,2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid?
3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 231.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 122129414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).