(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C18H20N4O5 — CID 125148690

IUPAC(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC[C@@](C)(C(=O)O)C2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N4O5/c1-11-15(16(23)21-6-5-18(2,10-21)17(24)25)19-20-22(11)12-3-4-13-14(9-12)27-8-7-26-13/h3-4,9H,5-8,10H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyKFTYHYQBSCTORM-GOSISDBHSA-N
MW372.38 g/mol
LogP1.28
Rot. Bonds3

About (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125148690) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125148690
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC[C@@](C)(C(=O)O)C2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H20N4O5/c1-11-15(16(23)21-6-5-18(2,10-21)17(24)25)19-20-22(11)12-3-4-13-14(9-12)27-8-7-26-13/h3-4,9H,5-8,10H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyKFTYHYQBSCTORM-GOSISDBHSA-N
XLogP1.28
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125148690) is (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2CC[C@@](C)(C(=O)O)C2)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KFTYHYQBSCTORM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-11-15(16(23)21-6-5-18(2,10-21)17(24)25)19-20-22(11)12-3-4-13-14(9-12)27-8-7-26-13/h3-4,9H,5-8,10H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).