(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C14H14F3N3O6 — CID 162644198

IUPAC(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(CNC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O4.C2HF3O2/c13-8-3-1-7(2-4-8)6-14-12(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-;/m0./s1
InChIKeyPBDSUCKUKNOMFW-FVGYRXGTSA-N
MW377.28 g/mol
LogP0.80
Rot. Bonds3

About (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162644198) has the molecular formula C14H14F3N3O6 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID162644198
Molecular FormulaC14H14F3N3O6
Molecular Weight377.28 g/mol
Exact Mass377.08
IUPAC Name(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(CNC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O4.C2HF3O2/c13-8-3-1-7(2-4-8)6-14-12(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-;/m0./s1
InChIKeyPBDSUCKUKNOMFW-FVGYRXGTSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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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)-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
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
3-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162676257
3-[[2-[1-[(4-Aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162664262
2,5-Dioxo-1-(4-methylphenyl)-4-imidazolidineacetic acid
CID 3047051
4-(4-Methylanilino)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 44290651
4-Oxo-3-[(2,2,2-trifluoroacetyl)amino]-4-[4-(trifluoromethyl)anilino]butanoic acid
CID 44291033
(2R)-4-(4-cyanoanilino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 44352329
4-(4-Cyanoanilino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 44352357

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162644198) is (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1ccc(CNC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PBDSUCKUKNOMFW-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H13N3O4.C2HF3O2/c13-8-3-1-7(2-4-8)6-14-12(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-;/m0./s1.
What are the key properties of (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 377.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162644198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).