methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate

C15H22N4O3 — CID 50973202

IUPACmethyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2n[nH]c3c2CCCC3)CN1C
InChIInChI=1S/C15H22N4O3/c1-19-8-9(7-12(19)15(21)22-2)16-14(20)13-10-5-3-4-6-11(10)17-18-13/h9,12H,3-8H2,1-2H3,(H,16,20)(H,17,18)/t9-,12+/m1/s1
InChIKeyDOETZJOOCDEXDY-SKDRFNHKSA-N
MW306.37 g/mol
LogP0.26
Rot. Bonds3

About methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 50973202) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID50973202
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Namemethyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2n[nH]c3c2CCCC3)CN1C
InChIInChI=1S/C15H22N4O3/c1-19-8-9(7-12(19)15(21)22-2)16-14(20)13-10-5-3-4-6-11(10)17-18-13/h9,12H,3-8H2,1-2H3,(H,16,20)(H,17,18)/t9-,12+/m1/s1
InChIKeyDOETZJOOCDEXDY-SKDRFNHKSA-N
XLogP0.26
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate (CID 50973202) is methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2n[nH]c3c2CCCC3)CN1C.
What is the InChIKey of methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is DOETZJOOCDEXDY-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-19-8-9(7-12(19)15(21)22-2)16-14(20)13-10-5-3-4-6-11(10)17-18-13/h9,12H,3-8H2,1-2H3,(H,16,20)(H,17,18)/t9-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-methyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 50973202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).