methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate

C13H21N3O7 — CID 178139552

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate
SMILESCOC(=O)C(Cc1cnn(C(O)(O)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O7/c1-12(2,3)23-11(18)15-9(10(17)22-4)5-8-6-14-16(7-8)13(19,20)21/h6-7,9,19-21H,5H2,1-4H3,(H,15,18)
InChIKeyUJOIKCKARGMOCZ-UHFFFAOYSA-N
MW331.33 g/mol
LogP-0.96
Rot. Bonds5

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate (PubChem CID 178139552) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate
PubChem CID178139552
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate
SMILESCOC(=O)C(Cc1cnn(C(O)(O)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O7/c1-12(2,3)23-11(18)15-9(10(17)22-4)5-8-6-14-16(7-8)13(19,20)21/h6-7,9,19-21H,5H2,1-4H3,(H,15,18)
InChIKeyUJOIKCKARGMOCZ-UHFFFAOYSA-N
XLogP-0.96
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-3-(2-methoxypyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163921258
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl 5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indazole-1-carboxylate
CID 166810327
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate (CID 178139552) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate is COC(=O)C(Cc1cnn(C(O)(O)O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate?
The InChIKey is UJOIKCKARGMOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-12(2,3)23-11(18)15-9(10(17)22-4)5-8-6-14-16(7-8)13(19,20)21/h6-7,9,19-21H,5H2,1-4H3,(H,15,18).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate has a molecular weight of 331.33 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(trihydroxymethyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 178139552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).