trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate

C6H8NO2- — CID 57468327

IUPACtrans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@@]1(N)C(=O)[O-]
InChIInChI=1S/C6H9NO2/c1-2-4-3-6(4,7)5(8)9/h2,4H,1,3,7H2,(H,8,9)/p-1/t4-,6-/m0/s1
InChIKeyGALLMPFNVWUCGD-NJGYIYPDSA-M
MW126.13 g/mol
LogP-1.36
Rot. Bonds2

About trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate

trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate (PubChem CID 57468327) has the molecular formula C6H8NO2- and a molecular weight of 126.13 g/mol. Its IUPAC name is trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate
PubChem CID57468327
Molecular FormulaC6H8NO2-
Molecular Weight126.13 g/mol
Exact Mass126.06
IUPAC Nametrans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@@]1(N)C(=O)[O-]
InChIInChI=1S/C6H9NO2/c1-2-4-3-6(4,7)5(8)9/h2,4H,1,3,7H2,(H,8,9)/p-1/t4-,6-/m0/s1
InChIKeyGALLMPFNVWUCGD-NJGYIYPDSA-M
XLogP-1.36
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate (CID 57468327) is trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate is C=C[C@H]1C[C@@]1(N)C(=O)[O-].
What is the InChIKey of trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is GALLMPFNVWUCGD-NJGYIYPDSA-M. The full InChI is InChI=1S/C6H9NO2/c1-2-4-3-6(4,7)5(8)9/h2,4H,1,3,7H2,(H,8,9)/p-1/t4-,6-/m0/s1.
What are the key properties of trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate?
trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 126.13 g/mol, XLogP of -1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-amino-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 57468327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).