(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde

C15H19NO3 — CID 15552488

IUPAC(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(N2C(=O)[C@@H](C(C)(C)C)[C@H]2C=O)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)13-12(9-17)16(14(13)18)10-5-7-11(19-4)8-6-10/h5-9,12-13H,1-4H3/t12-,13+/m1/s1
InChIKeyKBQDPDXTNUYVIM-OLZOCXBDSA-N
MW261.32 g/mol
LogP2.27
Rot. Bonds3

About (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde

(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde (PubChem CID 15552488) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
PubChem CID15552488
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(N2C(=O)[C@@H](C(C)(C)C)[C@H]2C=O)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)13-12(9-17)16(14(13)18)10-5-7-11(19-4)8-6-10/h5-9,12-13H,1-4H3/t12-,13+/m1/s1
InChIKeyKBQDPDXTNUYVIM-OLZOCXBDSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.27
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,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
(4R)-4-tert-butyl-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 102211172
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate
CID 10733360
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 101046905
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
methyl (Z)-3-[(2R,3S)-1-(4-methoxyphenyl)-3-methyl-4-oxoazetidin-2-yl]prop-2-enoate
CID 23248228
(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 135008390
cis-(1S,2R)-2-tert-butyl-4-(4-methoxyphenyl)-3-oxocyclobutane-1-carbaldehyde
CID 10934221

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The IUPAC name of (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde (CID 15552488) is (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde is COc1ccc(N2C(=O)[C@@H](C(C)(C)C)[C@H]2C=O)cc1.
What is the InChIKey of (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The InChIKey is KBQDPDXTNUYVIM-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)13-12(9-17)16(14(13)18)10-5-7-11(19-4)8-6-10/h5-9,12-13H,1-4H3/t12-,13+/m1/s1.
What are the key properties of (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde has a molecular weight of 261.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde is sourced from PubChem (CID 15552488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).