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

C16H27N3O4 — CID 167644212

IUPACmethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESC.Cn1nccc1C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4.CH4/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);1H4/t10-,12-;/m0./s1
InChIKeyPPOATTQGNXQBLF-JGAZGGJJSA-N
MW325.41 g/mol
LogP2.31
Rot. Bonds3

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

methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 167644212) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namemethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID167644212
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Namemethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESC.Cn1nccc1C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23N3O4.CH4/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);1H4/t10-,12-;/m0./s1
InChIKeyPPOATTQGNXQBLF-JGAZGGJJSA-N
XLogP2.31
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (CID 167644212) is methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is C.Cn1nccc1C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PPOATTQGNXQBLF-JGAZGGJJSA-N. The full InChI is InChI=1S/C15H23N3O4.CH4/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);1H4/t10-,12-;/m0./s1.
What are the key properties of methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167644212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).