1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid

C13H20N4O4 — CID 54775397

IUPAC1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)17-6-4-5-9(17)7-16-8-10(11(18)19)14-15-16/h8-9H,4-7H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyMEIXGBZODIXQNM-VIFPVBQESA-N
MW296.33 g/mol
LogP1.38
Rot. Bonds3

About 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid

1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid (PubChem CID 54775397) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
PubChem CID54775397
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)17-6-4-5-9(17)7-16-8-10(11(18)19)14-15-16/h8-9H,4-7H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyMEIXGBZODIXQNM-VIFPVBQESA-N
XLogP1.38
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid (CID 54775397) is 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is MEIXGBZODIXQNM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)17-6-4-5-9(17)7-16-8-10(11(18)19)14-15-16/h8-9H,4-7H2,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid?
1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 54775397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).