4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C26H38N2O8 — CID 91034937

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc3c(c2)OCCO3)C(=O)OC(C)(C)C)C(C)(C(=O)O)C1
InChIInChI=1S/C26H38N2O8/c1-24(2,3)35-22(31)27-11-10-20(26(7,16-27)21(29)30)28(23(32)36-25(4,5)6)15-17-8-9-18-19(14-17)34-13-12-33-18/h8-9,14,20H,10-13,15-16H2,1-7H3,(H,29,30)
InChIKeyZJYFXLHGVGIJIP-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.30
Rot. Bonds4

About 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 91034937) has the molecular formula C26H38N2O8 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID91034937
Molecular FormulaC26H38N2O8
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc3c(c2)OCCO3)C(=O)OC(C)(C)C)C(C)(C(=O)O)C1
InChIInChI=1S/C26H38N2O8/c1-24(2,3)35-22(31)27-11-10-20(26(7,16-27)21(29)30)28(23(32)36-25(4,5)6)15-17-8-9-18-19(14-17)34-13-12-33-18/h8-9,14,20H,10-13,15-16H2,1-7H3,(H,29,30)
InChIKeyZJYFXLHGVGIJIP-UHFFFAOYSA-N
XLogP4.30
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 91034937) is 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(N(Cc2ccc3c(c2)OCCO3)C(=O)OC(C)(C)C)C(C)(C(=O)O)C1.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is ZJYFXLHGVGIJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O8/c1-24(2,3)35-22(31)27-11-10-20(26(7,16-27)21(29)30)28(23(32)36-25(4,5)6)15-17-8-9-18-19(14-17)34-13-12-33-18/h8-9,14,20H,10-13,15-16H2,1-7H3,(H,29,30).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 91034937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).