4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid

C16H21NO4 — CID 175333633

IUPAC4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid
SMILESCC(C)(CN1CCO[C@H](C=O)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,11-17-7-8-21-14(9-17)10-18)13-5-3-12(4-6-13)15(19)20/h3-6,10,14H,7-9,11H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeySLSSWOSWLFFMMC-AWEZNQCLSA-N
MW291.35 g/mol
LogP1.56
Rot. Bonds5

About 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid

4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid (PubChem CID 175333633) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid
PubChem CID175333633
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid
SMILESCC(C)(CN1CCO[C@H](C=O)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,11-17-7-8-21-14(9-17)10-18)13-5-3-12(4-6-13)15(19)20/h3-6,10,14H,7-9,11H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeySLSSWOSWLFFMMC-AWEZNQCLSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid?
The IUPAC name of 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid (CID 175333633) is 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid is CC(C)(CN1CCO[C@H](C=O)C1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid?
The InChIKey is SLSSWOSWLFFMMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,11-17-7-8-21-14(9-17)10-18)13-5-3-12(4-6-13)15(19)20/h3-6,10,14H,7-9,11H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid?
4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-formylmorpholin-4-yl]-2-methylpropan-2-yl]benzoic acid is sourced from PubChem (CID 175333633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).