2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid

C16H20ClNO3 — CID 66476459

IUPAC2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
SMILESCC1(C)C(C(=O)N(CC(=O)O)c2cccc(Cl)c2)C1(C)C
InChIInChI=1S/C16H20ClNO3/c1-15(2)13(16(15,3)4)14(21)18(9-12(19)20)11-7-5-6-10(17)8-11/h5-8,13H,9H2,1-4H3,(H,19,20)
InChIKeyKIHBOSNGOFYSJL-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.44
Rot. Bonds4

About 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid

2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid (PubChem CID 66476459) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
PubChem CID66476459
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
SMILESCC1(C)C(C(=O)N(CC(=O)O)c2cccc(Cl)c2)C1(C)C
InChIInChI=1S/C16H20ClNO3/c1-15(2)13(16(15,3)4)14(21)18(9-12(19)20)11-7-5-6-10(17)8-11/h5-8,13H,9H2,1-4H3,(H,19,20)
InChIKeyKIHBOSNGOFYSJL-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-(3-chloro-N-(6-methylpyridine-2-carbonyl)anilino)acetic acid
CID 60826054
2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
CID 115348103
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid (CID 66476459) is 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid is CC1(C)C(C(=O)N(CC(=O)O)c2cccc(Cl)c2)C1(C)C.
What is the InChIKey of 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid?
The InChIKey is KIHBOSNGOFYSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-15(2)13(16(15,3)4)14(21)18(9-12(19)20)11-7-5-6-10(17)8-11/h5-8,13H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid?
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid has a molecular weight of 309.79 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid is sourced from PubChem (CID 66476459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).