(3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one

C29H36N2O3Si — CID 57089287

IUPAC(3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](N)[C@H]2[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C29H36N2O3Si/c1-21(27-26(30)28(32)31(27)22-16-18-23(33-5)19-17-22)20-34-35(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,21,26-27H,20,30H2,1-5H3/t21-,26+,27-/m1/s1
InChIKeyWKRSOQPGKZVRII-COFKYPDJSA-N
MW488.70 g/mol
LogP3.95
Rot. Bonds8

About (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one

(3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 57089287) has the molecular formula C29H36N2O3Si and a molecular weight of 488.70 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID57089287
Molecular FormulaC29H36N2O3Si
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Name(3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](N)[C@H]2[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C29H36N2O3Si/c1-21(27-26(30)28(32)31(27)22-16-18-23(33-5)19-17-22)20-34-35(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,21,26-27H,20,30H2,1-5H3/t21-,26+,27-/m1/s1
InChIKeyWKRSOQPGKZVRII-COFKYPDJSA-N
XLogP3.95
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 15262819
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
CID 177428846
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 142794272
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
tert-butyl-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)-diphenylmethyl]aziridin-2-yl]-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-diphenylsilane
CID 10463397
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
CID 87903767
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254557

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one (CID 57089287) is (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one is COc1ccc(N2C(=O)[C@@H](N)[C@H]2[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is WKRSOQPGKZVRII-COFKYPDJSA-N. The full InChI is InChI=1S/C29H36N2O3Si/c1-21(27-26(30)28(32)31(27)22-16-18-23(33-5)19-17-22)20-34-35(29(2,3)4,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-19,21,26-27H,20,30H2,1-5H3/t21-,26+,27-/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one?
(3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 488.70 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 57089287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).