cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate

C8H11NO5 — CID 134872426

IUPACcis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(N)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C8H11NO5/c1-4(10)14-5-3-8(5,6(9)11)7(12)13-2/h5H,3H2,1-2H3,(H2,9,11)/t5-,8-/m1/s1
InChIKeyXYZBZFXARGMKSO-SVGQVSJJSA-N
MW201.18 g/mol
LogP-1.03
Rot. Bonds3

About cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate (PubChem CID 134872426) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate
PubChem CID134872426
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Namecis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(N)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C8H11NO5/c1-4(10)14-5-3-8(5,6(9)11)7(12)13-2/h5H,3H2,1-2H3,(H2,9,11)/t5-,8-/m1/s1
InChIKeyXYZBZFXARGMKSO-SVGQVSJJSA-N
XLogP-1.03
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate (CID 134872426) is cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate is COC(=O)[C@]1(C(N)=O)C[C@H]1OC(C)=O.
What is the InChIKey of cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate?
The InChIKey is XYZBZFXARGMKSO-SVGQVSJJSA-N. The full InChI is InChI=1S/C8H11NO5/c1-4(10)14-5-3-8(5,6(9)11)7(12)13-2/h5H,3H2,1-2H3,(H2,9,11)/t5-,8-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate has a molecular weight of 201.18 g/mol, XLogP of -1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-acetyloxy-1-carbamoylcyclopropane-1-carboxylate is sourced from PubChem (CID 134872426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).