methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate

C11H12Cl3NO3 — CID 842026

IUPACmethyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@](OC)(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3/c1-17-9(16)15-10(18-2,11(12,13)14)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyHYFMYMWIRXPWQS-JTQLQIEISA-N
MW312.58 g/mol
LogP3.21
Rot. Bonds3

About methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate

methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate (PubChem CID 842026) has the molecular formula C11H12Cl3NO3 and a molecular weight of 312.58 g/mol. Its IUPAC name is methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate
PubChem CID842026
Molecular FormulaC11H12Cl3NO3
Molecular Weight312.58 g/mol
Exact Mass310.99
IUPAC Namemethyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@](OC)(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO3/c1-17-9(16)15-10(18-2,11(12,13)14)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyHYFMYMWIRXPWQS-JTQLQIEISA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
ethyl N-[dimethoxy(phenyl)methyl]carbamate
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CID 15384695
3-methoxy-2-methoxycarbonyl-3,3-diphenylpropanoic acid
CID 163212872
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
2-methoxy-2-phenylpropanehydrazide
CID 138489021
3,3-difluoro-2-methoxy-2-phenylpropanoyl fluoride
CID 142787315
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
2-oxo-N-tritylpropanamide
CID 165388069

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate (CID 842026) is methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate is COC(=O)N[C@](OC)(c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate?
The InChIKey is HYFMYMWIRXPWQS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12Cl3NO3/c1-17-9(16)15-10(18-2,11(12,13)14)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate?
methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate has a molecular weight of 312.58 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2,2,2-trichloro-1-methoxy-1-phenylethyl]carbamate is sourced from PubChem (CID 842026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).