cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate

C9H15NO3 — CID 138040639

IUPACcis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate
SMILES[H]/N=C(\OCC)[C@@H]1C[C@@H]1C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7,10H,3-5H2,1-2H3/b10-8-/t6-,7+/m1/s1
InChIKeyDOPURGVTRJWLNM-QWZDHLHUSA-N
MW185.22 g/mol
LogP1.20
Rot. Bonds4

About cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate (PubChem CID 138040639) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate
PubChem CID138040639
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namecis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate
SMILES[H]/N=C(\OCC)[C@@H]1C[C@@H]1C(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7,10H,3-5H2,1-2H3/b10-8-/t6-,7+/m1/s1
InChIKeyDOPURGVTRJWLNM-QWZDHLHUSA-N
XLogP1.20
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
trans-ethyl (1R,2R)-2-butanoylcyclopropane-1-carboxylate
CID 122666743
trans-ethyl (1R,2R)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylate
CID 91198295
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
2-O-ethyl 1-O-methylsulfonyl cyclopropane-1,2-dicarboxylate
CID 58429045
ethyl cyclopentanecarboximidate
CID 11412691
cis-ethyl (1R,2R)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 13039526

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate (CID 138040639) is cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate is [H]/N=C(\OCC)[C@@H]1C[C@@H]1C(=O)OCC.
What is the InChIKey of cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate?
The InChIKey is DOPURGVTRJWLNM-QWZDHLHUSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7,10H,3-5H2,1-2H3/b10-8-/t6-,7+/m1/s1.
What are the key properties of cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 138040639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).