1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid

C13H14N4O3 — CID 81362421

IUPAC1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H14N4O3/c18-11(14-7-13(12(19)20)4-1-5-13)8-2-3-9-10(6-8)16-17-15-9/h2-3,6H,1,4-5,7H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyHSSSCGPCYPMSDR-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.94
Rot. Bonds4

About 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid

1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 81362421) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID81362421
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H14N4O3/c18-11(14-7-13(12(19)20)4-1-5-13)8-2-3-9-10(6-8)16-17-15-9/h2-3,6H,1,4-5,7H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyHSSSCGPCYPMSDR-UHFFFAOYSA-N
XLogP0.94
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(hydroxymethyl)cyclobutyl]-2H-benzotriazole-5-carboxamide
CID 115878496
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
1-[(1H-indole-6-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362162
1-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
N-(1-phenylcyclobutyl)-2H-benzotriazole-5-carboxamide
CID 51112398
1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445882
1-[[(3-hydroxybenzoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443395
1-[[[3-(dimethylamino)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445284
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916

Frequently Asked Questions

What is the IUPAC name of 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid (CID 81362421) is 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is HSSSCGPCYPMSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-11(14-7-13(12(19)20)4-1-5-13)8-2-3-9-10(6-8)16-17-15-9/h2-3,6H,1,4-5,7H2,(H,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2H-benzotriazole-5-carbonylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81362421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).