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

C14H14F3N3O6 — CID 170169465

IUPAC1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)N2C(=O)CC2C(=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)
InChIKeyMNDNLZYZPARUJP-UHFFFAOYSA-N
MW377.28 g/mol
LogP1.00
Rot. Bonds3

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

1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 170169465) has the molecular formula C14H14F3N3O6 and a molecular weight of 377.28 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID170169465
Molecular FormulaC14H14F3N3O6
Molecular Weight377.28 g/mol
Exact Mass377.08
IUPAC Name1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)N2C(=O)CC2C(=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)
InChIKeyMNDNLZYZPARUJP-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 170169465) is 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is NCc1ccc(NC(=O)N2C(=O)CC2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MNDNLZYZPARUJP-UHFFFAOYSA-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).
What are the key properties of 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
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 1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170169465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).