7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid

C12H19F2NO3 — CID 122107729

IUPAC7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid
SMILESCC1(C(=O)NCCCCCCC(=O)O)CC1(F)F
InChIInChI=1S/C12H19F2NO3/c1-11(8-12(11,13)14)10(18)15-7-5-3-2-4-6-9(16)17/h2-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyRVXSYIZBGWTOOD-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.18
Rot. Bonds8

About 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid

7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid (PubChem CID 122107729) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid
PubChem CID122107729
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid
SMILESCC1(C(=O)NCCCCCCC(=O)O)CC1(F)F
InChIInChI=1S/C12H19F2NO3/c1-11(8-12(11,13)14)10(18)15-7-5-3-2-4-6-9(16)17/h2-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyRVXSYIZBGWTOOD-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-methylcyclohexanecarbonyl)amino]heptanoic acid
CID 106826162
7-[(3-methylpiperidine-3-carbonyl)amino]heptanoic acid
CID 63131790
6-[(2-methylpiperidine-2-carbonyl)amino]hexanoic acid
CID 104596546
ethane;10-(propanoylamino)decanoic acid;11-(propanoylamino)undecanoic acid
CID 156732103
7-(adamantane-1-carbonylamino)heptanoic acid
CID 71700197
6-acetamidohexanoic acid;methane
CID 163527023
7-[(4-aminooxane-4-carbonyl)amino]heptanoic acid
CID 115294507
7-[(1-methylcyclobutyl)carbamoylamino]heptanoic acid
CID 113485787
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid
CID 114945669
6-(methoxycarbonylamino)hexanoic acid
CID 22382374

Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid (CID 122107729) is 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid is CC1(C(=O)NCCCCCCC(=O)O)CC1(F)F.
What is the InChIKey of 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid?
The InChIKey is RVXSYIZBGWTOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-11(8-12(11,13)14)10(18)15-7-5-3-2-4-6-9(16)17/h2-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid?
7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid has a molecular weight of 263.28 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]heptanoic acid is sourced from PubChem (CID 122107729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).