2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

C18H23N3O4 — CID 45121051

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)c1[nH]c(-c2ccncc2)cc1C(=O)O
InChIInChI=1S/C18H23N3O4/c1-17(2,3)25-16(24)21-18(4,5)14-12(15(22)23)10-13(20-14)11-6-8-19-9-7-11/h6-10,20H,1-5H3,(H,21,24)(H,22,23)
InChIKeyKCZFLUXALWYYON-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.53
Rot. Bonds4

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 45121051) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
PubChem CID45121051
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)c1[nH]c(-c2ccncc2)cc1C(=O)O
InChIInChI=1S/C18H23N3O4/c1-17(2,3)25-16(24)21-18(4,5)14-12(15(22)23)10-13(20-14)11-6-8-19-9-7-11/h6-10,20H,1-5H3,(H,21,24)(H,22,23)
InChIKeyKCZFLUXALWYYON-UHFFFAOYSA-N
XLogP3.53
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid (CID 45121051) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)NC(C)(C)c1[nH]c(-c2ccncc2)cc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is KCZFLUXALWYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-17(2,3)25-16(24)21-18(4,5)14-12(15(22)23)10-13(20-14)11-6-8-19-9-7-11/h6-10,20H,1-5H3,(H,21,24)(H,22,23).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 45121051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).