methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate

C12H15F3N3O4+ — CID 7353017

IUPACmethyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
SMILESCCOC(=O)N[C@@](Nc1cccc[nH+]1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c1-3-22-10(20)18-11(9(19)21-2,12(13,14)15)17-8-6-4-5-7-16-8/h4-7H,3H2,1-2H3,(H,16,17)(H,18,20)/p+1/t11-/m0/s1
InChIKeyXWSBGMJLCRZUCN-NSHDSACASA-O
MW322.26 g/mol
LogP1.09
Rot. Bonds5

About methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate

methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate (PubChem CID 7353017) has the molecular formula C12H15F3N3O4+ and a molecular weight of 322.26 g/mol. Its IUPAC name is methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
PubChem CID7353017
Molecular FormulaC12H15F3N3O4+
Molecular Weight322.26 g/mol
Exact Mass322.10
IUPAC Namemethyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
SMILESCCOC(=O)N[C@@](Nc1cccc[nH+]1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c1-3-22-10(20)18-11(9(19)21-2,12(13,14)15)17-8-6-4-5-7-16-8/h4-7H,3H2,1-2H3,(H,16,17)(H,18,20)/p+1/t11-/m0/s1
InChIKeyXWSBGMJLCRZUCN-NSHDSACASA-O
XLogP1.09
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
The IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate (CID 7353017) is methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate is CCOC(=O)N[C@@](Nc1cccc[nH+]1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
The InChIKey is XWSBGMJLCRZUCN-NSHDSACASA-O. The full InChI is InChI=1S/C12H14F3N3O4/c1-3-22-10(20)18-11(9(19)21-2,12(13,14)15)17-8-6-4-5-7-16-8/h4-7H,3H2,1-2H3,(H,16,17)(H,18,20)/p+1/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate?
methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate has a molecular weight of 322.26 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate is sourced from PubChem (CID 7353017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).