2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid

C17H21F2NO3 — CID 120532973

IUPAC2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)c(F)c1)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C17H21F2NO3/c18-13-8-7-11(9-14(13)19)10-16(21)20-15-6-4-2-1-3-5-12(15)17(22)23/h7-9,12,15H,1-6,10H2,(H,20,21)(H,22,23)
InChIKeyKQLKZGCNBAFRHV-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.05
Rot. Bonds4

About 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid

2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid (PubChem CID 120532973) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid
PubChem CID120532973
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)c(F)c1)NC1CCCCCCC1C(=O)O
InChIInChI=1S/C17H21F2NO3/c18-13-8-7-11(9-14(13)19)10-16(21)20-15-6-4-2-1-3-5-12(15)17(22)23/h7-9,12,15H,1-6,10H2,(H,20,21)(H,22,23)
InChIKeyKQLKZGCNBAFRHV-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 97161392
2-(3,4-difluorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]acetamide
CID 103860383
2-[[2-(3-chlorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 64813756
2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
CID 64812300
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
N-[2-(aminomethyl)cyclohexyl]-4-(3,4-difluorophenyl)butanamide
CID 119610887
cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 136583590
2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]cyclooctane-1-carboxylic acid
CID 120688810
2-[(2,5-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813271
2-(3,4-difluorophenyl)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106123755
2-[(5-acetamido-2-fluorobenzoyl)amino]cyclooctane-1-carboxylic acid
CID 120532977

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid?
The IUPAC name of 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid (CID 120532973) is 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid is O=C(Cc1ccc(F)c(F)c1)NC1CCCCCCC1C(=O)O.
What is the InChIKey of 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid?
The InChIKey is KQLKZGCNBAFRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c18-13-8-7-11(9-14(13)19)10-16(21)20-15-6-4-2-1-3-5-12(15)17(22)23/h7-9,12,15H,1-6,10H2,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid?
2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 120532973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).