(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid

C11H13F3N2O5 — CID 104930400

IUPAC(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H13F3N2O5/c12-11(13,14)6-1-3-16(4-2-6)10(21)15-7(9(19)20)5-8(17)18/h1,7H,2-5H2,(H,15,21)(H,17,18)(H,19,20)/t7-/m1/s1
InChIKeyMEUCDOLEXSKJMR-SSDOTTSWSA-N
MW310.23 g/mol
LogP0.82
Rot. Bonds4

About (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid

(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid (PubChem CID 104930400) has the molecular formula C11H13F3N2O5 and a molecular weight of 310.23 g/mol. Its IUPAC name is (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
PubChem CID104930400
Molecular FormulaC11H13F3N2O5
Molecular Weight310.23 g/mol
Exact Mass310.08
IUPAC Name(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C11H13F3N2O5/c12-11(13,14)6-1-3-16(4-2-6)10(21)15-7(9(19)20)5-8(17)18/h1,7H,2-5H2,(H,15,21)(H,17,18)(H,19,20)/t7-/m1/s1
InChIKeyMEUCDOLEXSKJMR-SSDOTTSWSA-N
XLogP0.82
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 104930405
4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490414
3-hydroxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490462
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]hexanoic acid
CID 114490404
(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 104929075
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
CID 114490381
4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490438
5-phenyl-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 122028250
5-oxo-5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 114490302
2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114460587
N-[1-oxo-3-sulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-yl]acetamide
CID 107769947
(2S)-4-methoxy-2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-4-oxobutanoic acid
CID 104921533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid (CID 104930400) is (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid is O=C(O)C[C@@H](NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid?
The InChIKey is MEUCDOLEXSKJMR-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13F3N2O5/c12-11(13,14)6-1-3-16(4-2-6)10(21)15-7(9(19)20)5-8(17)18/h1,7H,2-5H2,(H,15,21)(H,17,18)(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid?
(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid has a molecular weight of 310.23 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 104930400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).