5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid

C16H21NO3 — CID 154861303

IUPAC5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(C2CC2NC(=O)CCCC(=O)O)cc1C
InChIInChI=1S/C16H21NO3/c1-10-6-7-12(8-11(10)2)13-9-14(13)17-15(18)4-3-5-16(19)20/h6-8,13-14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUWPRQWVUWCMJMR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.53
Rot. Bonds6

About 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid

5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid (PubChem CID 154861303) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid
PubChem CID154861303
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(C2CC2NC(=O)CCCC(=O)O)cc1C
InChIInChI=1S/C16H21NO3/c1-10-6-7-12(8-11(10)2)13-9-14(13)17-15(18)4-3-5-16(19)20/h6-8,13-14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUWPRQWVUWCMJMR-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 51888152
N-cyclopropyl-5-(3,4-dimethylphenyl)-5-oxopentanamide
CID 94272868
N-[(1S,2S)-2-(3,4-dimethylphenyl)cyclopropyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95977243
8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
CID 67457237
N-(2-phenylcyclopropyl)-4-pyrrol-1-ylbutanamide
CID 75509288
4-ethoxy-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]butanamide
CID 97258997
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,4-dimethylphenyl)propanamide
CID 125057199
3-(benzenesulfonamido)-N-[(1R,2S)-2-phenylcyclopropyl]propanamide
CID 95191262
2-(3,4-dimethylphenyl)-N-methylsulfonylcyclopropane-1-carboxamide
CID 146154687
3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
CID 122012276
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119352986
(1R)-1-[(1S,2S)-2-(3,4-dimethylphenyl)cyclopropyl]ethanol
CID 95002894

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid (CID 154861303) is 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid is Cc1ccc(C2CC2NC(=O)CCCC(=O)O)cc1C.
What is the InChIKey of 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid?
The InChIKey is UWPRQWVUWCMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-7-12(8-11(10)2)13-9-14(13)17-15(18)4-3-5-16(19)20/h6-8,13-14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid?
5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethylphenyl)cyclopropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154861303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).