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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Related Compounds

dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl 6-acetyloxybicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 539335
potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate
CID 160933751
(2,2-difluoropiperidin-4-yl) acetate
CID 174917089
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate
CID 11096774
trans-ethyl (1S,2R)-2-acetyloxy-1-hydroxycyclohexane-1-carboxylate
CID 167134264
methyl 2-ethoxy-1-methylcyclopropane-1-carboxylate
CID 13207562
methyl 10-aminospiro[4.5]decane-10-carboxylate
CID 83909665
dimethyl (2R,4S,5S,6S)-4,5-diacetyloxy-2-methoxyoxane-2,6-dicarboxylate
CID 102425853
methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967

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).