4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride

C15H27ClN2O8 — CID 159554865

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)O)C1.Cl.O=C(O)C1CNCCO1
InChIInChI=1S/C10H17NO5.C5H9NO3.ClH/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13;7-5(8)4-3-6-1-2-9-4;/h7H,4-6H2,1-3H3,(H,12,13);4,6H,1-3H2,(H,7,8);1H
InChIKeyLKYOYCDAWXSAFF-UHFFFAOYSA-N
MW398.84 g/mol
LogP0.19
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride

4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride (PubChem CID 159554865) has the molecular formula C15H27ClN2O8 and a molecular weight of 398.84 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride
PubChem CID159554865
Molecular FormulaC15H27ClN2O8
Molecular Weight398.84 g/mol
Exact Mass398.15
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCOC(C(=O)O)C1.Cl.O=C(O)C1CNCCO1
InChIInChI=1S/C10H17NO5.C5H9NO3.ClH/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13;7-5(8)4-3-6-1-2-9-4;/h7H,4-6H2,1-3H3,(H,12,13);4,6H,1-3H2,(H,7,8);1H
InChIKeyLKYOYCDAWXSAFF-UHFFFAOYSA-N
XLogP0.19
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride (CID 159554865) is 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CCOC(C(=O)O)C1.Cl.O=C(O)C1CNCCO1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride?
The InChIKey is LKYOYCDAWXSAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5.C5H9NO3.ClH/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13;7-5(8)4-3-6-1-2-9-4;/h7H,4-6H2,1-3H3,(H,12,13);4,6H,1-3H2,(H,7,8);1H.
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride?
4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride has a molecular weight of 398.84 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylic acid;morpholine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159554865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).