trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid

C9H15NO2 — CID 58363623

IUPACtrans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-4-7-5-9(7,8(11)12)10-6(2)3/h4,6-7,10H,1,5H2,2-3H3,(H,11,12)/t7-,9-/m1/s1
InChIKeyAIWFKMIPTOZMAI-VXNVDRBHSA-N
MW169.22 g/mol
LogP1.01
Rot. Bonds4

About trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid (PubChem CID 58363623) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid
PubChem CID58363623
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametrans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-4-7-5-9(7,8(11)12)10-6(2)3/h4,6-7,10H,1,5H2,2-3H3,(H,11,12)/t7-,9-/m1/s1
InChIKeyAIWFKMIPTOZMAI-VXNVDRBHSA-N
XLogP1.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.01
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-(propan-2-ylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid (CID 58363623) is trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid?
The InChIKey is AIWFKMIPTOZMAI-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-7-5-9(7,8(11)12)10-6(2)3/h4,6-7,10H,1,5H2,2-3H3,(H,11,12)/t7-,9-/m1/s1.
What are the key properties of trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-ethenyl-1-(propan-2-ylamino)cyclopropane-1-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 1.01, 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-(propan-2-ylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58363623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).