methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate

C23H39NO3Si — CID 174069006

IUPACmethyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate
SMILESCOC(=O)[C@H]1CC(C)C(O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C1C
InChIInChI=1S/C23H39NO3Si/c1-17-14-20(22(25)26-6)18(2)24(15-19-12-10-9-11-13-19)16-21(17)27-28(7,8)23(3,4)5/h9-13,17-18,20-21H,14-16H2,1-8H3/t17?,18?,20-,21?/m0/s1
InChIKeyXPVZGXHALLLMDX-MFLJXGGJSA-N
MW405.66 g/mol
LogP5.10
Rot. Bonds5

About methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate

methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate (PubChem CID 174069006) has the molecular formula C23H39NO3Si and a molecular weight of 405.66 g/mol. Its IUPAC name is methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate
PubChem CID174069006
Molecular FormulaC23H39NO3Si
Molecular Weight405.66 g/mol
Exact Mass405.27
IUPAC Namemethyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate
SMILESCOC(=O)[C@H]1CC(C)C(O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C1C
InChIInChI=1S/C23H39NO3Si/c1-17-14-20(22(25)26-6)18(2)24(15-19-12-10-9-11-13-19)16-21(17)27-28(7,8)23(3,4)5/h9-13,17-18,20-21H,14-16H2,1-8H3/t17?,18?,20-,21?/m0/s1
InChIKeyXPVZGXHALLLMDX-MFLJXGGJSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
[(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
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide
CID 90061343
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
N-[(3S,4R,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-fluoropiperidin-3-yl]acetamide
CID 90005050
methyl 1-benzyl-4-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrrolidine-3-carboxylate
CID 69172773
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate?
The IUPAC name of methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate (CID 174069006) is methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate?
The canonical SMILES for methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate is COC(=O)[C@H]1CC(C)C(O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C1C.
What is the InChIKey of methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate?
The InChIKey is XPVZGXHALLLMDX-MFLJXGGJSA-N. The full InChI is InChI=1S/C23H39NO3Si/c1-17-14-20(22(25)26-6)18(2)24(15-19-12-10-9-11-13-19)16-21(17)27-28(7,8)23(3,4)5/h9-13,17-18,20-21H,14-16H2,1-8H3/t17?,18?,20-,21?/m0/s1.
What are the key properties of methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate?
methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate has a molecular weight of 405.66 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylazepane-3-carboxylate is sourced from PubChem (CID 174069006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).