(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C14H23F3N3O4+ — CID 57155013

IUPAC(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCN)NC(=O)C(F)(F)F
InChIInChI=1S/C14H22F3N3O4/c1-9-5-4-8-20(9,13(23)24)11(21)10(6-2-3-7-18)19-12(22)14(15,16)17/h9-10H,2-8,18H2,1H3,(H-,19,22,23,24)/p+1/t9-,10+,20?/m1/s1
InChIKeyJLMJUFOSHMJYDF-NUMSWMQASA-O
MW354.35 g/mol
LogP1.37
Rot. Bonds6

About (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57155013) has the molecular formula C14H23F3N3O4+ and a molecular weight of 354.35 g/mol. Its IUPAC name is (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57155013
Molecular FormulaC14H23F3N3O4+
Molecular Weight354.35 g/mol
Exact Mass354.16
IUPAC Name(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCN)NC(=O)C(F)(F)F
InChIInChI=1S/C14H22F3N3O4/c1-9-5-4-8-20(9,13(23)24)11(21)10(6-2-3-7-18)19-12(22)14(15,16)17/h9-10H,2-8,18H2,1H3,(H-,19,22,23,24)/p+1/t9-,10+,20?/m1/s1
InChIKeyJLMJUFOSHMJYDF-NUMSWMQASA-O
XLogP1.37
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57155013) is (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCN)NC(=O)C(F)(F)F.
What is the InChIKey of (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is JLMJUFOSHMJYDF-NUMSWMQASA-O. The full InChI is InChI=1S/C14H22F3N3O4/c1-9-5-4-8-20(9,13(23)24)11(21)10(6-2-3-7-18)19-12(22)14(15,16)17/h9-10H,2-8,18H2,1H3,(H-,19,22,23,24)/p+1/t9-,10+,20?/m1/s1.
What are the key properties of (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 354.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57155013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).