3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid

C17H26N2O5 — CID 69373467

IUPAC3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid
SMILESCN(Cc1ccoc1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)19-8-5-13(6-9-19)18(4)11-12-7-10-23-14(12)15(20)21/h7,10,13H,5-6,8-9,11H2,1-4H3,(H,20,21)
InChIKeyOWQOTNFVCIJJTN-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.81
Rot. Bonds4

About 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid

3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid (PubChem CID 69373467) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid
PubChem CID69373467
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid
SMILESCN(Cc1ccoc1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)19-8-5-13(6-9-19)18(4)11-12-7-10-23-14(12)15(20)21/h7,10,13H,5-6,8-9,11H2,1-4H3,(H,20,21)
InChIKeyOWQOTNFVCIJJTN-UHFFFAOYSA-N
XLogP2.81
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid (CID 69373467) is 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid is CN(Cc1ccoc1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is OWQOTNFVCIJJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)19-8-5-13(6-9-19)18(4)11-12-7-10-23-14(12)15(20)21/h7,10,13H,5-6,8-9,11H2,1-4H3,(H,20,21).
What are the key properties of 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid?
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 69373467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).