tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate

C18H25NO5 — CID 13471482

IUPACtert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@H]([C@@H](C)O)[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-11(20)14-15(17(22)24-18(2,3)4)19(16(14)21)10-12-6-8-13(23-5)9-7-12/h6-9,11,14-15,20H,10H2,1-5H3/t11-,14-,15-/m1/s1
InChIKeyIHIXHEJSFRUOQR-KCPJHIHWSA-N
MW335.40 g/mol
LogP1.74
Rot. Bonds5

About tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate

tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 13471482) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
PubChem CID13471482
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@H]([C@@H](C)O)[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-11(20)14-15(17(22)24-18(2,3)4)19(16(14)21)10-12-6-8-13(23-5)9-7-12/h6-9,11,14-15,20H,10H2,1-5H3/t11-,14-,15-/m1/s1
InChIKeyIHIXHEJSFRUOQR-KCPJHIHWSA-N
XLogP1.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidine-2-carboxylate
CID 18604780
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
(3S,4R)-4-diethoxyphosphoryl-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 13456103
1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
CID 134999183
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
1-O-tert-butyl 7-O-methyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,7-diazaspiro[3.5]nona-5,8-diene-1,7-dicarboxylate
CID 134997704
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
tert-butyl (2S,3S)-3-[(4-acetyloxyphenyl)methyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 10502489
4-benzoyl-1-[(4-methoxyphenyl)methyl]-3-[1-tri(propan-2-yl)silyloxyethyl]azetidin-2-one
CID 134936672
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
butyl 1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidine-2-carboxylate
CID 57067780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate (CID 13471482) is tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate is COc1ccc(CN2C(=O)[C@H]([C@@H](C)O)[C@@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is IHIXHEJSFRUOQR-KCPJHIHWSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11(20)14-15(17(22)24-18(2,3)4)19(16(14)21)10-12-6-8-13(23-5)9-7-12/h6-9,11,14-15,20H,10H2,1-5H3/t11-,14-,15-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate?
tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 13471482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).