2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C20H31NO4Si — CID 23252917

IUPAC2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H31NO4Si/c1-26(2,3)15-14-24-18(22)20(12-8-5-9-13-20)21-19(23)25-16-17-10-6-4-7-11-17/h4,6-7,10-11H,5,8-9,12-16H2,1-3H3,(H,21,23)
InChIKeyVXBYQXHNBRWKOJ-UHFFFAOYSA-N
MW377.56 g/mol
LogP4.50
Rot. Bonds7

About 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 23252917) has the molecular formula C20H31NO4Si and a molecular weight of 377.56 g/mol. Its IUPAC name is 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID23252917
Molecular FormulaC20H31NO4Si
Molecular Weight377.56 g/mol
Exact Mass377.20
IUPAC Name2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C20H31NO4Si/c1-26(2,3)15-14-24-18(22)20(12-8-5-9-13-20)21-19(23)25-16-17-10-6-4-7-11-17/h4,6-7,10-11H,5,8-9,12-16H2,1-3H3,(H,21,23)
InChIKeyVXBYQXHNBRWKOJ-UHFFFAOYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 54.50
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

2-trimethylsilylethyl N-[1-methyl-3-(phenylmethoxycarbonylamino)cyclobutyl]carbamate
CID 176596244
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
benzyl N-[1-[(3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]carbamate
CID 74341663
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
benzyl N-[(1-aminocycloheptyl)methyl]carbamate
CID 66523425
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
2-[(1-phenylmethoxycarbonylcyclopentyl)amino]acetic acid
CID 70338287
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 23252917) is 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is C[Si](C)(C)CCOC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is VXBYQXHNBRWKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4Si/c1-26(2,3)15-14-24-18(22)20(12-8-5-9-13-20)21-19(23)25-16-17-10-6-4-7-11-17/h4,6-7,10-11H,5,8-9,12-16H2,1-3H3,(H,21,23).
What are the key properties of 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 377.56 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 23252917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).