2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid

C11H17N3O4 — CID 67048184

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid
SMILESCn1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)n1
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)12-8(9(15)16)7-5-6-14(4)13-7/h5-6,8H,1-4H3,(H,12,17)(H,15,16)
InChIKeyFGSDZMLAAPCTDU-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.07
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid (PubChem CID 67048184) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid
PubChem CID67048184
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid
SMILESCn1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)n1
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)12-8(9(15)16)7-5-6-14(4)13-7/h5-6,8H,1-4H3,(H,12,17)(H,15,16)
InChIKeyFGSDZMLAAPCTDU-UHFFFAOYSA-N
XLogP1.07
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid (CID 67048184) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid is Cn1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)n1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid?
The InChIKey is FGSDZMLAAPCTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)12-8(9(15)16)7-5-6-14(4)13-7/h5-6,8H,1-4H3,(H,12,17)(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid has a molecular weight of 255.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 67048184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).