methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate

C6H11Cl3NO5P — CID 7024921

IUPACmethyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(OC)OC
InChIInChI=1S/C6H11Cl3NO5P/c1-13-5(11)10-4(6(7,8)9)16(12,14-2)15-3/h4H,1-3H3,(H,10,11)/t4-/m1/s1
InChIKeyYJJCWNFJTXDBRN-SCSAIBSYSA-N
MW314.49 g/mol
LogP2.52
Rot. Bonds4

About methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate

methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate (PubChem CID 7024921) has the molecular formula C6H11Cl3NO5P and a molecular weight of 314.49 g/mol. Its IUPAC name is methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate
PubChem CID7024921
Molecular FormulaC6H11Cl3NO5P
Molecular Weight314.49 g/mol
Exact Mass312.94
IUPAC Namemethyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(OC)OC
InChIInChI=1S/C6H11Cl3NO5P/c1-13-5(11)10-4(6(7,8)9)16(12,14-2)15-3/h4H,1-3H3,(H,10,11)/t4-/m1/s1
InChIKeyYJJCWNFJTXDBRN-SCSAIBSYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
4-chloro-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 34255344
tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
CID 101264812
3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
CID 5049982
(Z)-3-phenyl-N-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)prop-2-enamide
CID 21177407
N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2305152
2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2325317
3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide
CID 3461916
[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid
CID 7459788
diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate
CID 2777984
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
1-chloro-1-dimethoxyphosphorylpropan-2-one
CID 22399756

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate (CID 7024921) is methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate is COC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(OC)OC.
What is the InChIKey of methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate?
The InChIKey is YJJCWNFJTXDBRN-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H11Cl3NO5P/c1-13-5(11)10-4(6(7,8)9)16(12,14-2)15-3/h4H,1-3H3,(H,10,11)/t4-/m1/s1.
What are the key properties of methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate?
methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate has a molecular weight of 314.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate is sourced from PubChem (CID 7024921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).