methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate

C7H9Cl2NO3 — CID 99812001

IUPACmethyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C7H9Cl2NO3/c1-13-5(11)3-10-6(12)4-2-7(4,8)9/h4H,2-3H2,1H3,(H,10,12)/t4-/m0/s1
InChIKeyPIHKWNAMSIZDIE-BYPYZUCNSA-N
MW226.06 g/mol
LogP0.47
Rot. Bonds3

About methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate

methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate (PubChem CID 99812001) has the molecular formula C7H9Cl2NO3 and a molecular weight of 226.06 g/mol. Its IUPAC name is methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate
PubChem CID99812001
Molecular FormulaC7H9Cl2NO3
Molecular Weight226.06 g/mol
Exact Mass225.00
IUPAC Namemethyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C7H9Cl2NO3/c1-13-5(11)3-10-6(12)4-2-7(4,8)9/h4H,2-3H2,1H3,(H,10,12)/t4-/m0/s1
InChIKeyPIHKWNAMSIZDIE-BYPYZUCNSA-N
XLogP0.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate (CID 99812001) is methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1CC1(Cl)Cl.
What is the InChIKey of methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate?
The InChIKey is PIHKWNAMSIZDIE-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9Cl2NO3/c1-13-5(11)3-10-6(12)4-2-7(4,8)9/h4H,2-3H2,1H3,(H,10,12)/t4-/m0/s1.
What are the key properties of methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate?
methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate has a molecular weight of 226.06 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate is sourced from PubChem (CID 99812001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).