5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid

C16H27NO7 — CID 70222453

IUPAC5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C1OC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C16H27NO7/c1-8(2)6-10(17-15(22)24-16(3,4)5)12-9(13(18)19)7-11(23-12)14(20)21/h8-12H,6-7H2,1-5H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyRZWMTSGRNWTHRW-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.87
Rot. Bonds6

About 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid

5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid (PubChem CID 70222453) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid
PubChem CID70222453
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Name5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C1OC(C(=O)O)CC1C(=O)O
InChIInChI=1S/C16H27NO7/c1-8(2)6-10(17-15(22)24-16(3,4)5)12-9(13(18)19)7-11(23-12)14(20)21/h8-12H,6-7H2,1-5H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyRZWMTSGRNWTHRW-UHFFFAOYSA-N
XLogP1.87
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid?
The IUPAC name of 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid (CID 70222453) is 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid.
What is the SMILES notation for 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid?
The canonical SMILES for 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid is CC(C)CC(NC(=O)OC(C)(C)C)C1OC(C(=O)O)CC1C(=O)O.
What is the InChIKey of 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid?
The InChIKey is RZWMTSGRNWTHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-8(2)6-10(17-15(22)24-16(3,4)5)12-9(13(18)19)7-11(23-12)14(20)21/h8-12H,6-7H2,1-5H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid?
5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid has a molecular weight of 345.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]oxolane-2,4-dicarboxylic acid is sourced from PubChem (CID 70222453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).