3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid

C12H21NO5 — CID 97107215

IUPAC3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1CCC(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-7-17-8-9(13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyPNHILSYMESMDIU-VIFPVBQESA-N
MW259.30 g/mol
LogP1.49
Rot. Bonds3

About 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid

3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid (PubChem CID 97107215) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
PubChem CID97107215
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@@H]1CCC(=O)O
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-7-17-8-9(13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyPNHILSYMESMDIU-VIFPVBQESA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid (CID 97107215) is 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid is CC(C)(C)OC(=O)N1CCOC[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid?
The InChIKey is PNHILSYMESMDIU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-7-17-8-9(13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid?
3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid is sourced from PubChem (CID 97107215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).