(2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C14H14F3N3O6 — CID 155567624

IUPAC(2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)N2C(=O)C[C@@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O4.C2HF3O2/c13-6-7-1-3-8(4-2-7)14-12(19)15-9(11(17)18)5-10(15)16;3-2(4,5)1(6)7/h1-4,9H,5-6,13H2,(H,14,19)(H,17,18);(H,6,7)/t9-;/m1./s1
InChIKeyMNDNLZYZPARUJP-SBSPUUFOSA-N
MW377.28 g/mol
LogP1.00
Rot. Bonds3

About (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155567624) has the molecular formula C14H14F3N3O6 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155567624
Molecular FormulaC14H14F3N3O6
Molecular Weight377.28 g/mol
Exact Mass377.08
IUPAC Name(2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)N2C(=O)C[C@@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O4.C2HF3O2/c13-6-7-1-3-8(4-2-7)14-12(19)15-9(11(17)18)5-10(15)16;3-2(4,5)1(6)7/h1-4,9H,5-6,13H2,(H,14,19)(H,17,18);(H,6,7)/t9-;/m1./s1
InChIKeyMNDNLZYZPARUJP-SBSPUUFOSA-N
XLogP1.00
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[1-[(4-Aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 162673161
(2S,3R)-4-oxo-1-(phenylcarbamoyl)-3-(piperidin-4-ylmethyl)azetidine-2-carboxylic acid
CID 10044514
2-methyl-2-{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino} propanoic acid
CID 71525378
(2S)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145948475
(S)-4-oxo-1-(o-tolylcarbamoyl)azetidine-2-carboxylic acid
CID 154734316
Butanoic acid, 4-((4-cyanophenyl)amino)-4-oxo-3-((trifluoroacetyl)amino)-, (S)-
CID 38247
2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 145948473
2-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 145948474
2-[[2-[1-[(2-Methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]acetic acid
CID 154734318
3-[[(2R)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid
CID 155569251
(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162644198
3-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162676257

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155567624) is (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is NCc1ccc(NC(=O)N2C(=O)C[C@@H]2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MNDNLZYZPARUJP-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H13N3O4.C2HF3O2/c13-6-7-1-3-8(4-2-7)14-12(19)15-9(11(17)18)5-10(15)16;3-2(4,5)1(6)7/h1-4,9H,5-6,13H2,(H,14,19)(H,17,18);(H,6,7)/t9-;/m1./s1.
What are the key properties of (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 377.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155567624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).