1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid

C20H21N5O4 — CID 20618425

IUPAC1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid
SMILESCC1C(O)C(C(=O)O)N(c2cccc(NC(=O)c3ccc4n[nH]nc4c3)c2)C1C
InChIInChI=1S/C20H21N5O4/c1-10-11(2)25(17(18(10)26)20(28)29)14-5-3-4-13(9-14)21-19(27)12-6-7-15-16(8-12)23-24-22-15/h3-11,17-18,26H,1-2H3,(H,21,27)(H,28,29)(H,22,23,24)
InChIKeyWVRFLDAKGKUFGV-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.87
Rot. Bonds4

About 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid

1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 20618425) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid
PubChem CID20618425
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid
SMILESCC1C(O)C(C(=O)O)N(c2cccc(NC(=O)c3ccc4n[nH]nc4c3)c2)C1C
InChIInChI=1S/C20H21N5O4/c1-10-11(2)25(17(18(10)26)20(28)29)14-5-3-4-13(9-14)21-19(27)12-6-7-15-16(8-12)23-24-22-15/h3-11,17-18,26H,1-2H3,(H,21,27)(H,28,29)(H,22,23,24)
InChIKeyWVRFLDAKGKUFGV-UHFFFAOYSA-N
XLogP1.87
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]-2H-benzotriazole-5-carboxamide
CID 38781994
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CID 167951994
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide
CID 52512892
N-(3,5-dimethylphenyl)-2H-benzotriazole-5-carboxamide
CID 17477354
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2H-benzotriazole-5-carboxamide
CID 25325336
N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
CID 110468853
N-(4-propan-2-ylphenyl)-2H-benzotriazole-5-carboxamide
CID 27162728
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
N-quinolin-6-yl-2H-benzotriazole-5-carboxamide
CID 60555981
N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide
CID 17460824
N-(2,3-dihydro-1H-inden-5-yl)-2H-benzotriazole-5-carboxamide
CID 36542028
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid (CID 20618425) is 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid is CC1C(O)C(C(=O)O)N(c2cccc(NC(=O)c3ccc4n[nH]nc4c3)c2)C1C.
What is the InChIKey of 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is WVRFLDAKGKUFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-10-11(2)25(17(18(10)26)20(28)29)14-5-3-4-13(9-14)21-19(27)12-6-7-15-16(8-12)23-24-22-15/h3-11,17-18,26H,1-2H3,(H,21,27)(H,28,29)(H,22,23,24).
What are the key properties of 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid?
1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20618425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).