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

C10H15F2NO4 — CID 107833155

IUPAC(2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C10H15F2NO4/c11-10(12)3-1-6(2-4-10)8(15)13-5-7(14)9(16)17/h6-7,14H,1-5H2,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyBIUPCQYORKKBFV-ZETCQYMHSA-N
MW251.23 g/mol
LogP0.37
Rot. Bonds4

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

(2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833155) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid
PubChem CID107833155
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C10H15F2NO4/c11-10(12)3-1-6(2-4-10)8(15)13-5-7(14)9(16)17/h6-7,14H,1-5H2,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyBIUPCQYORKKBFV-ZETCQYMHSA-N
XLogP0.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4,4-Difluorocyclohexanecarbonyl)amino]ethoxy]acetic acid
CID 81930410
3-[(4,4-Difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid
CID 81930450
3-[(4,4-Difluorocyclohexanecarbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 81930451
2-Hydroxy-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81931063
2-Hydroxy-3-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81931087
2-Hydroxy-2-methyl-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81931109
2-Hydroxy-2-methyl-3-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81931138
N-(2,3-dihydroxypropyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932849
N-(2,3-dihydroxypropyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81932850
N-(2,3-dihydroxy-2-methylpropyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81932886
Methyl 2-hydroxy-3-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103490999
Methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid (CID 107833155) is (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid?
The InChIKey is BIUPCQYORKKBFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15F2NO4/c11-10(12)3-1-6(2-4-10)8(15)13-5-7(14)9(16)17/h6-7,14H,1-5H2,(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid has a molecular weight of 251.23 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).