2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid

C16H22FNO3 — CID 65096305

IUPAC2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NC2CCCCCC2)C(=O)O)cc1F
InChIInChI=1S/C16H22FNO3/c1-21-14-9-8-11(10-13(14)17)15(16(19)20)18-12-6-4-2-3-5-7-12/h8-10,12,15,18H,2-7H2,1H3,(H,19,20)
InChIKeyBPBMYWDYNMBENU-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.27
Rot. Bonds5

About 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid

2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid (PubChem CID 65096305) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
PubChem CID65096305
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NC2CCCCCC2)C(=O)O)cc1F
InChIInChI=1S/C16H22FNO3/c1-21-14-9-8-11(10-13(14)17)15(16(19)20)18-12-6-4-2-3-5-7-12/h8-10,12,15,18H,2-7H2,1H3,(H,19,20)
InChIKeyBPBMYWDYNMBENU-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylamino)-2-(3,4-difluorophenyl)acetic acid
CID 54894138
2-(4-bromo-3-fluorophenyl)-2-(cyclopentylamino)acetic acid
CID 81437595
2-(cyclohexylamino)-2-(4-methoxyphenyl)acetic acid
CID 54892880
2-(cyclohexylamino)-2-(3-methoxyphenyl)acetic acid
CID 54892787
2-(cyclopentylamino)-2-(3,4,5-trifluorophenyl)acetic acid
CID 55148711
2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetic acid
CID 81146022
2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096727
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096774
1-cyclohexyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 47010316
2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)acetonitrile
CID 65096678
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
2-(cycloheptylamino)-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 60997345

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid?
The IUPAC name of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid (CID 65096305) is 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid is COc1ccc(C(NC2CCCCCC2)C(=O)O)cc1F.
What is the InChIKey of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid?
The InChIKey is BPBMYWDYNMBENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-21-14-9-8-11(10-13(14)17)15(16(19)20)18-12-6-4-2-3-5-7-12/h8-10,12,15,18H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid?
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid has a molecular weight of 295.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid is sourced from PubChem (CID 65096305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).