3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C16H23NO3 — CID 79648303

IUPAC3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cccc(OC2CCC(NC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11(2)17-16(15(18)19)8-7-14(10-16)20-13-6-4-5-12(3)9-13/h4-6,9,11,14,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyHXWUFGKKTHAQLC-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.75
Rot. Bonds5

About 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79648303) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79648303
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCc1cccc(OC2CCC(NC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11(2)17-16(15(18)19)8-7-14(10-16)20-13-6-4-5-12(3)9-13/h4-6,9,11,14,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyHXWUFGKKTHAQLC-UHFFFAOYSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647745
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79646691
3-(2-methoxyphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647924
1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid
CID 79648143
1-(cyclopropylamino)-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 79635234
3-(3-ethoxyphenoxy)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79648163
[1-(methylamino)-3-(3-methylphenoxy)cyclopentyl]methanol
CID 79645520
3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79649371
[1-(ethylamino)-3-(3-methylphenoxy)cyclopentyl]methanol
CID 79645788
3-[3-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxamide
CID 79648806
3-phenoxy-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79649081
1-(methylamino)-3-(3-methyl-4-propan-2-ylphenoxy)cyclopentane-1-carboxamide
CID 79647720

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79648303) is 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is Cc1cccc(OC2CCC(NC(C)C)(C(=O)O)C2)c1.
What is the InChIKey of 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is HXWUFGKKTHAQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)17-16(15(18)19)8-7-14(10-16)20-13-6-4-5-12(3)9-13/h4-6,9,11,14,17H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79648303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).