trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride

C8H14ClNO2 — CID 66896321

IUPACtrans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride
SMILESC=C[C@@H]1C[C@]1(NCC)C(=O)O.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-3-6-5-8(6,7(10)11)9-4-2;/h3,6,9H,1,4-5H2,2H3,(H,10,11);1H/t6-,8-;/m1./s1
InChIKeyUHDKJDQIKGELPO-CIRBGYJCSA-N
MW191.66 g/mol
LogP1.05
Rot. Bonds4

About trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride

trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 66896321) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID66896321
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Nametrans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride
SMILESC=C[C@@H]1C[C@]1(NCC)C(=O)O.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-3-6-5-8(6,7(10)11)9-4-2;/h3,6,9H,1,4-5H2,2H3,(H,10,11);1H/t6-,8-;/m1./s1
InChIKeyUHDKJDQIKGELPO-CIRBGYJCSA-N
XLogP1.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride (CID 66896321) is trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride is C=C[C@@H]1C[C@]1(NCC)C(=O)O.Cl.
What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is UHDKJDQIKGELPO-CIRBGYJCSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-3-6-5-8(6,7(10)11)9-4-2;/h3,6,9H,1,4-5H2,2H3,(H,10,11);1H/t6-,8-;/m1./s1.
What are the key properties of trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride?
trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-ethenyl-1-(ethylamino)cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66896321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).