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

C16H19F2NO3 — CID 120538773

IUPAC1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cc1cccc(F)c1F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H19F2NO3/c17-12-7-5-6-11(14(12)18)10-13(20)19-16(15(21)22)8-3-1-2-4-9-16/h5-7H,1-4,8-10H2,(H,19,20)(H,21,22)
InChIKeyCOGOKYDOUBFBOU-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.80
Rot. Bonds4

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

1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538773) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538773
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cc1cccc(F)c1F)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H19F2NO3/c17-12-7-5-6-11(14(12)18)10-13(20)19-16(15(21)22)8-3-1-2-4-9-16/h5-7H,1-4,8-10H2,(H,19,20)(H,21,22)
InChIKeyCOGOKYDOUBFBOU-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 43329539
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CID 61208643
1-[[2-(3-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329516
1-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119168113
N-(1-carbamothioylcycloheptyl)-2-(2-fluorophenyl)acetamide
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CID 120666403
1-(1-aminocyclohexyl)-2-(2,3-difluorophenyl)ethanone
CID 116550631
1-[(2-fluorophenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162721
1-[(2,6-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43162964
2-[1-[[[2-(2,3-difluorophenyl)acetyl]amino]methyl]cyclobutyl]acetic acid
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1-[[2-(2-hydroxyphenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 80740936
1-[(2-fluoro-6-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 65433406

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid (CID 120538773) is 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(Cc1cccc(F)c1F)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is COGOKYDOUBFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-12-7-5-6-11(14(12)18)10-13(20)19-16(15(21)22)8-3-1-2-4-9-16/h5-7H,1-4,8-10H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).