cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate

C9H14N2O5 — CID 102578477

IUPACcis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1([N+](=O)[O-])C[C@H]1C(=O)N(C)C
InChIInChI=1S/C9H14N2O5/c1-4-16-8(13)9(11(14)15)5-6(9)7(12)10(2)3/h6H,4-5H2,1-3H3/t6-,9-/m0/s1
InChIKeyWYMKEFCYAYRECY-RCOVLWMOSA-N
MW230.22 g/mol
LogP-0.33
Rot. Bonds4

About cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate

cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate (PubChem CID 102578477) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
PubChem CID102578477
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Namecis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1([N+](=O)[O-])C[C@H]1C(=O)N(C)C
InChIInChI=1S/C9H14N2O5/c1-4-16-8(13)9(11(14)15)5-6(9)7(12)10(2)3/h6H,4-5H2,1-3H3/t6-,9-/m0/s1
InChIKeyWYMKEFCYAYRECY-RCOVLWMOSA-N
XLogP-0.33
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate (CID 102578477) is cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate is CCOC(=O)[C@]1([N+](=O)[O-])C[C@H]1C(=O)N(C)C.
What is the InChIKey of cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate?
The InChIKey is WYMKEFCYAYRECY-RCOVLWMOSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-4-16-8(13)9(11(14)15)5-6(9)7(12)10(2)3/h6H,4-5H2,1-3H3/t6-,9-/m0/s1.
What are the key properties of cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate?
cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 102578477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).