trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate

C7H9ClO3 — CID 12547530

IUPACtrans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1C(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-2-11-7(10)5-3-4(5)6(8)9/h4-5H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyNTNBNHCYSBPWGE-RFZPGFLSSA-N
MW176.60 g/mol
LogP0.95
Rot. Bonds3

About trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate (PubChem CID 12547530) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
PubChem CID12547530
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Nametrans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1C(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-2-11-7(10)5-3-4(5)6(8)9/h4-5H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyNTNBNHCYSBPWGE-RFZPGFLSSA-N
XLogP0.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
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
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
cis-ethyl (1S,2R)-2-(C-ethoxycarbonimidoyl)cyclopropane-1-carboxylate
CID 138040639
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
trans-ethyl (1R,2R)-2-[methoxy(methyl)carbamoyl]cyclopropane-1-carboxylate
CID 91198295
cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate (CID 12547530) is trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1C(=O)Cl.
What is the InChIKey of trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate?
The InChIKey is NTNBNHCYSBPWGE-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-2-11-7(10)5-3-4(5)6(8)9/h4-5H,2-3H2,1H3/t4-,5-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate has a molecular weight of 176.60 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate is sourced from PubChem (CID 12547530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).