(1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide

C8H12Cl2N2O3 — CID 97062032

IUPAC(1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
SMILESCOC[C@@H](NC(=O)[C@@H]1CC1(Cl)Cl)C(N)=O
InChIInChI=1S/C8H12Cl2N2O3/c1-15-3-5(6(11)13)12-7(14)4-2-8(4,9)10/h4-5H,2-3H2,1H3,(H2,11,13)(H,12,14)/t4-,5+/m0/s1
InChIKeyXEAXSEDKAQZDGP-CRCLSJGQSA-N
MW255.10 g/mol
LogP-0.20
Rot. Bonds5

About (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide

(1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide (PubChem CID 97062032) has the molecular formula C8H12Cl2N2O3 and a molecular weight of 255.10 g/mol. Its IUPAC name is (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
PubChem CID97062032
Molecular FormulaC8H12Cl2N2O3
Molecular Weight255.10 g/mol
Exact Mass254.02
IUPAC Name(1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
SMILESCOC[C@@H](NC(=O)[C@@H]1CC1(Cl)Cl)C(N)=O
InChIInChI=1S/C8H12Cl2N2O3/c1-15-3-5(6(11)13)12-7(14)4-2-8(4,9)10/h4-5H,2-3H2,1H3,(H2,11,13)(H,12,14)/t4-,5+/m0/s1
InChIKeyXEAXSEDKAQZDGP-CRCLSJGQSA-N
XLogP-0.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
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 (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide (CID 97062032) is (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide is COC[C@@H](NC(=O)[C@@H]1CC1(Cl)Cl)C(N)=O.
What is the InChIKey of (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
The InChIKey is XEAXSEDKAQZDGP-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H12Cl2N2O3/c1-15-3-5(6(11)13)12-7(14)4-2-8(4,9)10/h4-5H,2-3H2,1H3,(H2,11,13)(H,12,14)/t4-,5+/m0/s1.
What are the key properties of (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide?
(1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide has a molecular weight of 255.10 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-2,2-dichlorocyclopropane-1-carboxamide is sourced from PubChem (CID 97062032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).