3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C17H25NO3 — CID 79647745

IUPAC3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cc(C)cc(OC2CCC(NC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-11(2)18-17(16(19)20)6-5-14(10-17)21-15-8-12(3)7-13(4)9-15/h7-9,11,14,18H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyJSRURIOUGVAGNT-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.06
Rot. Bonds5

About 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79647745) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79647745
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cc(C)cc(OC2CCC(NC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C17H25NO3/c1-11(2)18-17(16(19)20)6-5-14(10-17)21-15-8-12(3)7-13(4)9-15/h7-9,11,14,18H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyJSRURIOUGVAGNT-UHFFFAOYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-[3-(carboxymethyl)phenoxy]pyrrolidine-2-carboxylic acid
CID 90480166
5-(2-Fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64854093
4-(2-Fluoro-5-methylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64854486
4-(2-Fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64854880
2-(Ethylamino)-4-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid
CID 64854881
2-(Cyclopropylamino)-4-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid
CID 64855061
2-(Ethylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid
CID 64855256
5-(2-Fluoro-5-methylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64855257
2-(Cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanoic acid
CID 64856223
3-(3,5-Difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79644438
Methyl 3-(3,5-difluorophenoxy)-1-(ethylamino)cyclopentane-1-carboxylate
CID 79644439
1-(Cyclopropylamino)-3-(3,5-difluorophenoxy)cyclopentane-1-carboxylic acid
CID 79644441

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79647745) is 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is Cc1cc(C)cc(OC2CCC(NC(C)C)(C(=O)O)C2)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is JSRURIOUGVAGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)18-17(16(19)20)6-5-14(10-17)21-15-8-12(3)7-13(4)9-15/h7-9,11,14,18H,5-6,10H2,1-4H3,(H,19,20).
What are the key properties of 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79647745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).