cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C8H14N2O2 — CID 141128564

IUPACcis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C(N)N)[C@@H]1C(=O)O
InChIInChI=1S/C8H14N2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,9-10H2,1-2H3,(H,11,12)/t4-,6+/m0/s1
InChIKeyRJXXMULSGBCBJG-UJURSFKZSA-N
MW170.21 g/mol
LogP0.10
Rot. Bonds2

About cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 141128564) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID141128564
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namecis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C=C(N)N)[C@@H]1C(=O)O
InChIInChI=1S/C8H14N2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,9-10H2,1-2H3,(H,11,12)/t4-,6+/m0/s1
InChIKeyRJXXMULSGBCBJG-UJURSFKZSA-N
XLogP0.10
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
CID 170844573
CID 170844573
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
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-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
CID 175467013
cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54065526
cis-(1R,3R)-2,2-dimethyl-3-(2-methylpenta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 88778593
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
trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817240

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 141128564) is cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C=C(N)N)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is RJXXMULSGBCBJG-UJURSFKZSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,9-10H2,1-2H3,(H,11,12)/t4-,6+/m0/s1.
What are the key properties of cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 141128564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).