3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid

C21H24N2O5 — CID 175660676

IUPAC3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(-c3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-9-10-27-18(13-23)17-8-7-16(12-22-17)14-5-4-6-15(11-14)19(24)25/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,24,25)
InChIKeyOAERHSVOFPXPJI-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.76
Rot. Bonds3

About 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid

3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid (PubChem CID 175660676) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
PubChem CID175660676
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(-c3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-9-10-27-18(13-23)17-8-7-16(12-22-17)14-5-4-6-15(11-14)19(24)25/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,24,25)
InChIKeyOAERHSVOFPXPJI-UHFFFAOYSA-N
XLogP3.76
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid (CID 175660676) is 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid is CC(C)(C)OC(=O)N1CCOC(c2ccc(-c3cccc(C(=O)O)c3)cn2)C1.
What is the InChIKey of 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid?
The InChIKey is OAERHSVOFPXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-9-10-27-18(13-23)17-8-7-16(12-22-17)14-5-4-6-15(11-14)19(24)25/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,24,25).
What are the key properties of 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid?
3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 175660676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).