ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate

C16H21NO4 — CID 11162120

IUPACethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(C)C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H21NO4/c1-5-21-16(19)14-13(10(2)3)15(18)17(14)11-6-8-12(20-4)9-7-11/h6-10,13-14H,5H2,1-4H3/t13-,14-/m0/s1
InChIKeyNBTVPENUXYVJDB-KBPBESRZSA-N
MW291.35 g/mol
LogP2.25
Rot. Bonds5

About ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate

ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate (PubChem CID 11162120) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
PubChem CID11162120
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(C)C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H21NO4/c1-5-21-16(19)14-13(10(2)3)15(18)17(14)11-6-8-12(20-4)9-7-11/h6-10,13-14H,5H2,1-4H3/t13-,14-/m0/s1
InChIKeyNBTVPENUXYVJDB-KBPBESRZSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 70322331
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
methyl (2S,3R)-3-[(1R)-1-[dimethyl(phenyl)silyl]ethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14565633
[(1R)-1-[(2R,3R)-2-(hydroxymethyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]ethyl] acetate
CID 10968351
(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14207077
(3S,4S)-4-benzoyl-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14084672
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate (CID 11162120) is ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C(C)C)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate?
The InChIKey is NBTVPENUXYVJDB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-21-16(19)14-13(10(2)3)15(18)17(14)11-6-8-12(20-4)9-7-11/h6-10,13-14H,5H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate?
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate is sourced from PubChem (CID 11162120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).