methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate

C13H19N3O4 — CID 66938162

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccn(C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)14-10(11(17)19-5)8-9-6-7-16(4)15-9/h6-8H,1-5H3,(H,14,18)
InChIKeyKGBFXLSHGGLNQC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate (PubChem CID 66938162) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate
PubChem CID66938162
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccn(C)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)14-10(11(17)19-5)8-9-6-7-16(4)15-9/h6-8H,1-5H3,(H,14,18)
InChIKeyKGBFXLSHGGLNQC-UHFFFAOYSA-N
XLogP1.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylprop-2-enoate
CID 155404145
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]prop-2-enoate
CID 68898452
methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
methyl (Z)-3-(2-methoxy-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 59959760
methyl (Z)-3-(4-methoxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 135255129
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 175525218
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
methyl 3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 169193857
tert-butyl N-[3-[(1-methylpyrazole-3-carbonyl)amino]cyclopentyl]carbamate
CID 169248595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate (CID 66938162) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate is COC(=O)C(=Cc1ccn(C)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate?
The InChIKey is KGBFXLSHGGLNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)14-10(11(17)19-5)8-9-6-7-16(4)15-9/h6-8H,1-5H3,(H,14,18).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-3-yl)prop-2-enoate is sourced from PubChem (CID 66938162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).