trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate

C13H19N3O4 — CID 129418529

IUPACtrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1cn[nH]c1
InChIInChI=1S/C13H19N3O4/c1-12(2,3)20-11(18)16-13(10(17)19-4)5-9(13)8-6-14-15-7-8/h6-7,9H,5H2,1-4H3,(H,14,15)(H,16,18)/t9-,13+/m0/s1
InChIKeyGOAKGSGVDVKVEW-TVQRCGJNSA-N
MW281.31 g/mol
LogP1.33
Rot. Bonds3

About trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 129418529) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID129418529
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nametrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1cn[nH]c1
InChIInChI=1S/C13H19N3O4/c1-12(2,3)20-11(18)16-13(10(17)19-4)5-9(13)8-6-14-15-7-8/h6-7,9H,5H2,1-4H3,(H,14,15)(H,16,18)/t9-,13+/m0/s1
InChIKeyGOAKGSGVDVKVEW-TVQRCGJNSA-N
XLogP1.33
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate (CID 129418529) is trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1cn[nH]c1.
What is the InChIKey of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is GOAKGSGVDVKVEW-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-12(2,3)20-11(18)16-13(10(17)19-4)5-9(13)8-6-14-15-7-8/h6-7,9H,5H2,1-4H3,(H,14,15)(H,16,18)/t9-,13+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 129418529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).