(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate

C20H33NO2Si — CID 91731893

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2N[Si](C)(C)C)C1
InChIInChI=1S/C20H33NO2Si/c1-14(2)16-12-11-15(3)13-19(16)23-20(22)17-9-7-8-10-18(17)21-24(4,5)6/h7-10,14-16,19,21H,11-13H2,1-6H3
InChIKeyAVLRQHMHFFAQKV-UHFFFAOYSA-N
MW347.58 g/mol
LogP5.55
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate (PubChem CID 91731893) has the molecular formula C20H33NO2Si and a molecular weight of 347.58 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
PubChem CID91731893
Molecular FormulaC20H33NO2Si
Molecular Weight347.58 g/mol
Exact Mass347.23
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccccc2N[Si](C)(C)C)C1
InChIInChI=1S/C20H33NO2Si/c1-14(2)16-12-11-15(3)13-19(16)23-20(22)17-9-7-8-10-18(17)21-24(4,5)6/h7-10,14-16,19,21H,11-13H2,1-6H3
InChIKeyAVLRQHMHFFAQKV-UHFFFAOYSA-N
XLogP5.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.58
LogP ≤ 55.55
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

(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 3572871
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoyloxy]acetyl]amino]benzoate
CID 55427482
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(3-methylnaphthalen-2-yl)naphthalene-2-carboxylate
CID 59066733

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate (CID 91731893) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate is CC1CCC(C(C)C)C(OC(=O)c2ccccc2N[Si](C)(C)C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate?
The InChIKey is AVLRQHMHFFAQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2Si/c1-14(2)16-12-11-15(3)13-19(16)23-20(22)17-9-7-8-10-18(17)21-24(4,5)6/h7-10,14-16,19,21H,11-13H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate has a molecular weight of 347.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate is sourced from PubChem (CID 91731893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).