1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid

C15H21N3O6 — CID 170902177

IUPAC1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cn2nc(C(=O)O)cc2C(=O)O)C1
InChIInChI=1S/C15H21N3O6/c1-15(2,3)24-14(23)17-5-4-9(7-17)8-18-11(13(21)22)6-10(16-18)12(19)20/h6,9H,4-5,7-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQUTWKEDWJUXGFP-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.54
Rot. Bonds4

About 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid

1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid (PubChem CID 170902177) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid
PubChem CID170902177
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cn2nc(C(=O)O)cc2C(=O)O)C1
InChIInChI=1S/C15H21N3O6/c1-15(2,3)24-14(23)17-5-4-9(7-17)8-18-11(13(21)22)6-10(16-18)12(19)20/h6,9H,4-5,7-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyQUTWKEDWJUXGFP-UHFFFAOYSA-N
XLogP1.54
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid with MolForge

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Related Compounds

tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184477
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid (CID 170902177) is 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid is CC(C)(C)OC(=O)N1CCC(Cn2nc(C(=O)O)cc2C(=O)O)C1.
What is the InChIKey of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid?
The InChIKey is QUTWKEDWJUXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-15(2,3)24-14(23)17-5-4-9(7-17)8-18-11(13(21)22)6-10(16-18)12(19)20/h6,9H,4-5,7-8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid?
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 170902177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).