2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid

C12H17Cl2NO3 — CID 54023373

IUPAC2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCCCCCC=C(NC(=O)C1CC1(Cl)Cl)C(=O)O
InChIInChI=1S/C12H17Cl2NO3/c1-2-3-4-5-6-9(11(17)18)15-10(16)8-7-12(8,13)14/h6,8H,2-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLALWXKAEURAMAW-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.85
Rot. Bonds7

About 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid

2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid (PubChem CID 54023373) has the molecular formula C12H17Cl2NO3 and a molecular weight of 294.18 g/mol. Its IUPAC name is 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid.

Molecular Properties

Compound Name2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid
PubChem CID54023373
Molecular FormulaC12H17Cl2NO3
Molecular Weight294.18 g/mol
Exact Mass293.06
IUPAC Name2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCCCCCC=C(NC(=O)C1CC1(Cl)Cl)C(=O)O
InChIInChI=1S/C12H17Cl2NO3/c1-2-3-4-5-6-9(11(17)18)15-10(16)8-7-12(8,13)14/h6,8H,2-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLALWXKAEURAMAW-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 6439703
sodium (Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoate
CID 23697009
(E)-7-(2-aminoethylsulfanyl)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoic acid
CID 139025887
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-(3-hydroxypropylamino)oct-2-enoic acid
CID 67919647
(Z)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-8-sulfooct-2-enoic acid
CID 88509511
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
CID 19878114
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
CID 19878168
sodium;(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-sulfohept-2-enoic acid;hydride
CID 173371665
(E)-7-[(2R)-2-carboxypropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
CID 95566212
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-7-phenylsulfanylhept-2-enoic acid
CID 54090641
(2R)-2-amino-3-[(Z)-6-carboxy-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hex-5-enyl]sulfanylpropanoate
CID 45480604
(Z)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
CID 67919547

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid?
The IUPAC name of 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid (CID 54023373) is 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid.
What is the SMILES notation for 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid?
The canonical SMILES for 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid is CCCCCC=C(NC(=O)C1CC1(Cl)Cl)C(=O)O.
What is the InChIKey of 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid?
The InChIKey is LALWXKAEURAMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO3/c1-2-3-4-5-6-9(11(17)18)15-10(16)8-7-12(8,13)14/h6,8H,2-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid?
2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid has a molecular weight of 294.18 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichlorocyclopropanecarbonyl)amino]oct-2-enoic acid is sourced from PubChem (CID 54023373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).