(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one

C22H34ClNO2Si — CID 11315782

IUPAC(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2C[C@@H]2C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C22H34ClNO2Si/c1-22(2,3)27(4,5)26-19-12-17-11-18(17)13-20(23)21(25)24(15-19)14-16-9-7-6-8-10-16/h6-10,17-20H,11-15H2,1-5H3/t17-,18-,19-,20-/m1/s1
InChIKeyCQVWYVGQRTZWAV-UAFMIMERSA-N
MW408.06 g/mol
LogP5.44
Rot. Bonds4

About (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one

(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one (PubChem CID 11315782) has the molecular formula C22H34ClNO2Si and a molecular weight of 408.06 g/mol. Its IUPAC name is (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one.

Molecular Properties

Compound Name(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
PubChem CID11315782
Molecular FormulaC22H34ClNO2Si
Molecular Weight408.06 g/mol
Exact Mass407.20
IUPAC Name(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2C[C@@H]2C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C22H34ClNO2Si/c1-22(2,3)27(4,5)26-19-12-17-11-18(17)13-20(23)21(25)24(15-19)14-16-9-7-6-8-10-16/h6-10,17-20H,11-15H2,1-5H3/t17-,18-,19-,20-/m1/s1
InChIKeyCQVWYVGQRTZWAV-UAFMIMERSA-N
XLogP5.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.06
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(5S)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
CID 102262809
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
(1-benzyl-5-methylpyrrolidin-3-yl)oxy-tert-butyl-dimethylsilane
CID 152571898
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11015967
(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 101022368
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102324960
(3S,5R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)pyrrolidin-2-one
CID 11371081
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
CID 11719572

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one?
The IUPAC name of (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one (CID 11315782) is (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one.
What is the SMILES notation for (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one?
The canonical SMILES for (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2C[C@@H]2C[C@@H](Cl)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one?
The InChIKey is CQVWYVGQRTZWAV-UAFMIMERSA-N. The full InChI is InChI=1S/C22H34ClNO2Si/c1-22(2,3)27(4,5)26-19-12-17-11-18(17)13-20(23)21(25)24(15-19)14-16-9-7-6-8-10-16/h6-10,17-20H,11-15H2,1-5H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one?
(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one has a molecular weight of 408.06 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one is sourced from PubChem (CID 11315782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).