2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde

C12H15NO3 — CID 171192796

IUPAC2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde
SMILESCO[C@@]1(c2ccccc2C=O)COCCN1
InChIInChI=1S/C12H15NO3/c1-15-12(9-16-7-6-13-12)11-5-3-2-4-10(11)8-14/h2-5,8,13H,6-7,9H2,1H3/t12-/m1/s1
InChIKeyXCQZGMPDIAJPGG-GFCCVEGCSA-N
MW221.26 g/mol
LogP0.92
Rot. Bonds3

About 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde

2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde (PubChem CID 171192796) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde
PubChem CID171192796
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde
SMILESCO[C@@]1(c2ccccc2C=O)COCCN1
InChIInChI=1S/C12H15NO3/c1-15-12(9-16-7-6-13-12)11-5-3-2-4-10(11)8-14/h2-5,8,13H,6-7,9H2,1H3/t12-/m1/s1
InChIKeyXCQZGMPDIAJPGG-GFCCVEGCSA-N
XLogP0.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylcyclopropyl)benzaldehyde
CID 118117463
spiro[1,2-dihydroindene-3,3'-morpholine]
CID 66995999
2-[1-(dimethylamino)cyclopentyl]benzaldehyde
CID 115030249
(2-formylphenyl)boronic acid;oxolane
CID 174736700
2-[1-(methylsulfanylmethyl)cyclopentyl]benzaldehyde
CID 115040494
4-[(3R)-3-hydroxymorpholin-3-yl]benzaldehyde;hydrochloride
CID 171192988
2-(1-methylcyclopent-2-en-1-yl)benzaldehyde
CID 129216024
2-[1-(1,1-difluoroethyl)cyclopropyl]benzaldehyde
CID 84723107
2-[(3-hydroxyoxan-3-yl)methyl]benzaldehyde
CID 105475550
3-(3-methoxyphenyl)morpholine-3-carboxylic acid
CID 105498805
2-methoxybenzaldehyde;2-oxabicyclo[2.1.0]pentane
CID 87135662
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde?
The IUPAC name of 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde (CID 171192796) is 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde?
The canonical SMILES for 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde is CO[C@@]1(c2ccccc2C=O)COCCN1.
What is the InChIKey of 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde?
The InChIKey is XCQZGMPDIAJPGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-12(9-16-7-6-13-12)11-5-3-2-4-10(11)8-14/h2-5,8,13H,6-7,9H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde?
2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde has a molecular weight of 221.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methoxymorpholin-3-yl]benzaldehyde is sourced from PubChem (CID 171192796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).