(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one

C21H30ClNO3Si — CID 67789518

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O
InChIInChI=1S/C21H30ClNO3Si/c1-12(26-27(5,6)21(2,3)4)17-18(23-20(17)25)15-10-8-13-7-9-14(22)11-16(13)19(15)24/h7,9,11-12,15,17-18H,8,10H2,1-6H3,(H,23,25)/t12-,15+,17-,18-/m1/s1
InChIKeyJOOYTRFCQOJBLM-UOAMXJAYSA-N
MW408.01 g/mol
LogP4.61
Rot. Bonds4

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one (PubChem CID 67789518) has the molecular formula C21H30ClNO3Si and a molecular weight of 408.01 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
PubChem CID67789518
Molecular FormulaC21H30ClNO3Si
Molecular Weight408.01 g/mol
Exact Mass407.17
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O
InChIInChI=1S/C21H30ClNO3Si/c1-12(26-27(5,6)21(2,3)4)17-18(23-20(17)25)15-10-8-13-7-9-14(22)11-16(13)19(15)24/h7,9,11-12,15,17-18H,8,10H2,1-6H3,(H,23,25)/t12-,15+,17-,18-/m1/s1
InChIKeyJOOYTRFCQOJBLM-UOAMXJAYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.01
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one (CID 67789518) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H]1CCc2ccc(Cl)cc2C1=O.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
The InChIKey is JOOYTRFCQOJBLM-UOAMXJAYSA-N. The full InChI is InChI=1S/C21H30ClNO3Si/c1-12(26-27(5,6)21(2,3)4)17-18(23-20(17)25)15-10-8-13-7-9-14(22)11-16(13)19(15)24/h7,9,11-12,15,17-18H,8,10H2,1-6H3,(H,23,25)/t12-,15+,17-,18-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one has a molecular weight of 408.01 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2S)-7-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one is sourced from PubChem (CID 67789518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).