(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid

C15H23N3O4 — CID 165163601

IUPAC(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCn1nccc1C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)18-9-10(8-12(18)13(19)20)7-11-5-6-16-17(11)4/h5-6,10,12H,7-9H2,1-4H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyIIZRWAQGGOIVMT-JQWIXIFHSA-N
MW309.37 g/mol
LogP1.67
Rot. Bonds3

About (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 165163601) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID165163601
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCn1nccc1C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)18-9-10(8-12(18)13(19)20)7-11-5-6-16-17(11)4/h5-6,10,12H,7-9H2,1-4H3,(H,19,20)/t10-,12-/m0/s1
InChIKeyIIZRWAQGGOIVMT-JQWIXIFHSA-N
XLogP1.67
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (CID 165163601) is (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is Cn1nccc1C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IIZRWAQGGOIVMT-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-15(2,3)22-14(21)18-9-10(8-12(18)13(19)20)7-11-5-6-16-17(11)4/h5-6,10,12H,7-9H2,1-4H3,(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165163601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).