2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid

C15H12N4O4 — CID 18628958

IUPAC2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)n1nnc2ccccc21)Oc1ccccc1
InChIInChI=1S/C15H12N4O4/c20-14(21)13(16-15(22)23-10-6-2-1-3-7-10)19-12-9-5-4-8-11(12)17-18-19/h1-9,13H,(H,16,22)(H,20,21)
InChIKeyCVNCQLUMNHMPCB-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.80
Rot. Bonds4

About 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid

2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid (PubChem CID 18628958) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid
PubChem CID18628958
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)n1nnc2ccccc21)Oc1ccccc1
InChIInChI=1S/C15H12N4O4/c20-14(21)13(16-15(22)23-10-6-2-1-3-7-10)19-12-9-5-4-8-11(12)17-18-19/h1-9,13H,(H,16,22)(H,20,21)
InChIKeyCVNCQLUMNHMPCB-UHFFFAOYSA-N
XLogP1.80
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
CID 10029167
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
N-[1,2-bis(benzotriazol-1-yl)-2-[(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 10530945
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
1-[phenoxy(phenyl)methyl]benzotriazole
CID 3778951
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
2-(benzotriazol-1-yl)-1-(furan-2-yl)-2-phenoxyethanone
CID 3455013

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid?
The IUPAC name of 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid (CID 18628958) is 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)n1nnc2ccccc21)Oc1ccccc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid?
The InChIKey is CVNCQLUMNHMPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c20-14(21)13(16-15(22)23-10-6-2-1-3-7-10)19-12-9-5-4-8-11(12)17-18-19/h1-9,13H,(H,16,22)(H,20,21).
What are the key properties of 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid?
2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid has a molecular weight of 312.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid is sourced from PubChem (CID 18628958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).