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

C22H33NO4Si — CID 139612992

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
SMILESCOc1ccc2c(c1)C(=O)[C@@H]([C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C22H33NO4Si/c1-13(27-28(6,7)22(2,3)4)18-19(23-21(18)25)16-11-9-14-8-10-15(26-5)12-17(14)20(16)24/h8,10,12-13,16,18-19H,9,11H2,1-7H3,(H,23,25)/t13-,16-,18-,19-/m1/s1
InChIKeyKCVNANRJQCTZNO-ZQNRLITLSA-N
MW403.60 g/mol
LogP3.97
Rot. Bonds5

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

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one (PubChem CID 139612992) has the molecular formula C22H33NO4Si and a molecular weight of 403.60 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-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-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
PubChem CID139612992
Molecular FormulaC22H33NO4Si
Molecular Weight403.60 g/mol
Exact Mass403.22
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
SMILESCOc1ccc2c(c1)C(=O)[C@@H]([C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C22H33NO4Si/c1-13(27-28(6,7)22(2,3)4)18-19(23-21(18)25)16-11-9-14-8-10-15(26-5)12-17(14)20(16)24/h8,10,12-13,16,18-19H,9,11H2,1-7H3,(H,23,25)/t13-,16-,18-,19-/m1/s1
InChIKeyKCVNANRJQCTZNO-ZQNRLITLSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 53.97
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

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
CID 100993255
7-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 18918770
2-iodo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11266614
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one
CID 15236868
(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)azanium chloride
CID 172641351
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
7-methoxy-2-(4-methoxybenzoyl)-3,4-dihydro-2H-naphthalen-1-one
CID 59419878
ethyl (6S)-6-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexene-1-carboxylate
CID 10959899
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
CID 67789414
CID 67789414
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-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-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one (CID 139612992) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-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-[(2R)-7-methoxy-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-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one is COc1ccc2c(c1)C(=O)[C@@H]([C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
The InChIKey is KCVNANRJQCTZNO-ZQNRLITLSA-N. The full InChI is InChI=1S/C22H33NO4Si/c1-13(27-28(6,7)22(2,3)4)18-19(23-21(18)25)16-11-9-14-8-10-15(26-5)12-17(14)20(16)24/h8,10,12-13,16,18-19H,9,11H2,1-7H3,(H,23,25)/t13-,16-,18-,19-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one has a molecular weight of 403.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one is sourced from PubChem (CID 139612992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).