(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde

C12H13NO3 — CID 102475889

IUPAC(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
SMILESCO[C@H]1C(=O)N(Cc2ccccc2)[C@H]1C=O
InChIInChI=1S/C12H13NO3/c1-16-11-10(8-14)13(12(11)15)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t10-,11+/m0/s1
InChIKeyIEQBPWMQPPUHQD-WDEREUQCSA-N
MW219.24 g/mol
LogP0.61
Rot. Bonds4

About (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde

(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde (PubChem CID 102475889) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
PubChem CID102475889
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
SMILESCO[C@H]1C(=O)N(Cc2ccccc2)[C@H]1C=O
InChIInChI=1S/C12H13NO3/c1-16-11-10(8-14)13(12(11)15)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t10-,11+/m0/s1
InChIKeyIEQBPWMQPPUHQD-WDEREUQCSA-N
XLogP0.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2S,3R)-1-benzyl-3-methoxy-4-oxoazetidin-2-yl]-2-methoxyacetaldehyde
CID 11499919
(3R,4S)-1-benzyl-4-ethenyl-3-phenylmethoxyazetidin-2-one
CID 101115524
(2S)-1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
CID 26885866
ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
(3R,4S,5R)-1-benzyl-5-ethenyl-3,4-dihydroxypyrrolidin-2-one
CID 10036959
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate
CID 70427661
1-benzyl-6-methoxypiperidin-2-one
CID 10036374
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119771
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde?
The IUPAC name of (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde (CID 102475889) is (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde.
What is the SMILES notation for (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde?
The canonical SMILES for (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde is CO[C@H]1C(=O)N(Cc2ccccc2)[C@H]1C=O.
What is the InChIKey of (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde?
The InChIKey is IEQBPWMQPPUHQD-WDEREUQCSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-11-10(8-14)13(12(11)15)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde?
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde has a molecular weight of 219.24 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde is sourced from PubChem (CID 102475889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).