3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C9H15NO2 — CID 163472369

IUPAC3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC/C(N)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C9H15NO2/c1-5(10)4-6-7(8(11)12)9(6,2)3/h4,6-7H,10H2,1-3H3,(H,11,12)/b5-4+
InChIKeyBXOPOWQTKIDFOW-SNAWJCMRSA-N
MW169.22 g/mol
LogP1.21
Rot. Bonds2

About 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 163472369) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID163472369
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC/C(N)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C9H15NO2/c1-5(10)4-6-7(8(11)12)9(6,2)3/h4,6-7H,10H2,1-3H3,(H,11,12)/b5-4+
InChIKeyBXOPOWQTKIDFOW-SNAWJCMRSA-N
XLogP1.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
CID 170844573
CID 170844573
cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54065526
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
CID 175467013
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
cis-(1R,3R)-2,2-dimethyl-3-(2-methylpenta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 88778593
2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54466422
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
2,2-dimethyl-3-[3,3,3-trideuterio-2-(trideuteriomethyl)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 169436440
3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 5369966

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 163472369) is 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is C/C(N)=C\C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BXOPOWQTKIDFOW-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5(10)4-6-7(8(11)12)9(6,2)3/h4,6-7H,10H2,1-3H3,(H,11,12)/b5-4+.
What are the key properties of 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 163472369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).