(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid

C14H18N4O5S — CID 92715350

IUPAC(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)ccc21
InChIInChI=1S/C14H18N4O5S/c1-23-8-7-17-12-5-4-10(9-11(12)15-16-17)24(21,22)18-6-2-3-13(18)14(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyHOLRUNHBAXBPDD-CYBMUJFWSA-N
MW354.39 g/mol
LogP0.32
Rot. Bonds6

About (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 92715350) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID92715350
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC Name(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)ccc21
InChIInChI=1S/C14H18N4O5S/c1-23-8-7-17-12-5-4-10(9-11(12)15-16-17)24(21,22)18-6-2-3-13(18)14(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyHOLRUNHBAXBPDD-CYBMUJFWSA-N
XLogP0.32
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50787349
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787447
(2R)-N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890289
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 46330232
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 46330231
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890308
N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 46330238
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 50787460
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
(2R)-N-(3-methoxyphenyl)-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 92890327

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid (CID 92715350) is (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid is COCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)ccc21.
What is the InChIKey of (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is HOLRUNHBAXBPDD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-23-8-7-17-12-5-4-10(9-11(12)15-16-17)24(21,22)18-6-2-3-13(18)14(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 92715350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).