(2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid

C19H29NO4Si — CID 155677975

IUPAC(2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C19H29NO4Si/c1-13(24-25(5,6)19(2,3)4)15-16(18(22)23)20(17(15)21)12-14-10-8-7-9-11-14/h7-11,13,15-16H,12H2,1-6H3,(H,22,23)/t13-,15-,16+/m1/s1
InChIKeyDPNOPPUGDLEUFF-BMFZPTHFSA-N
MW363.53 g/mol
LogP3.51
Rot. Bonds6

About (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid

(2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 155677975) has the molecular formula C19H29NO4Si and a molecular weight of 363.53 g/mol. Its IUPAC name is (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID155677975
Molecular FormulaC19H29NO4Si
Molecular Weight363.53 g/mol
Exact Mass363.19
IUPAC Name(2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C19H29NO4Si/c1-13(24-25(5,6)19(2,3)4)15-16(18(22)23)20(17(15)21)12-14-10-8-7-9-11-14/h7-11,13,15-16H,12H2,1-6H3,(H,22,23)/t13-,15-,16+/m1/s1
InChIKeyDPNOPPUGDLEUFF-BMFZPTHFSA-N
XLogP3.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-2-one
CID 102015004
ditert-butyl (3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-[(1R)-1-phenylethyl]azetidine-2,2-dicarboxylate
CID 11546241
(3S,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethenylazetidin-2-one
CID 15867560
(3S,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 15895933
(3S,4R)-1-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethylazetidin-2-one
CID 15895934
(S)-2-(2-(Benzyl(2-(triisopropylsilyloxy)ethyl)amino)-2-oxoethyl)pent-4-enoic acid
CID 25109995
(3R,4R)-1-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethylazetidin-2-one
CID 102015000
(2S,3S)-1-benzhydryl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidine-2-carboxylic acid
CID 134835197
methyl (2S,3S)-3-(1-acetyloxyethyl)-1-benzyl-4-oxoazetidine-2-carboxylate
CID 134943582
(3S,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 135070646
(3R,4S)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 11371029
(3R,4R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethylazetidin-2-one
CID 23243961

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid (CID 155677975) is (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(Cc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is DPNOPPUGDLEUFF-BMFZPTHFSA-N. The full InChI is InChI=1S/C19H29NO4Si/c1-13(24-25(5,6)19(2,3)4)15-16(18(22)23)20(17(15)21)12-14-10-8-7-9-11-14/h7-11,13,15-16H,12H2,1-6H3,(H,22,23)/t13-,15-,16+/m1/s1.
What are the key properties of (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 363.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 155677975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).