3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C16H23NO4 — CID 79646691

IUPAC3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H23NO4/c1-11(2)17-16(15(19)20)8-7-14(9-16)21-13-5-3-12(10-18)4-6-13/h3-6,11,14,17-18H,7-10H2,1-2H3,(H,19,20)
InChIKeyUQLZOOOCQDEGPI-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.93
Rot. Bonds6

About 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79646691) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79646691
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Oc2ccc(CO)cc2)C1
InChIInChI=1S/C16H23NO4/c1-11(2)17-16(15(19)20)8-7-14(9-16)21-13-5-3-12(10-18)4-6-13/h3-6,11,14,17-18H,7-10H2,1-2H3,(H,19,20)
InChIKeyUQLZOOOCQDEGPI-UHFFFAOYSA-N
XLogP1.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647745
ethyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxylate
CID 79646696
3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79648303
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732
methyl 3-[4-(hydroxymethyl)phenoxy]-1-(methylamino)cyclohexane-1-carboxylate
CID 79634581
3-(2-methoxyphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647924
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626579
2-[4-[3-(hydroxymethyl)-3-(propan-2-ylamino)cyclopentyl]oxyphenyl]ethanol
CID 107710114
3-[3-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxamide
CID 79648806
[3-phenoxy-1-(propan-2-ylamino)cyclopentyl]methanol
CID 79645524
3-phenoxy-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79649081
1-(methylamino)-3-(4-methylphenoxy)cyclopentane-1-carboxamide
CID 79648973

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79646691) is 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCC(Oc2ccc(CO)cc2)C1.
What is the InChIKey of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is UQLZOOOCQDEGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)17-16(15(19)20)8-7-14(9-16)21-13-5-3-12(10-18)4-6-13/h3-6,11,14,17-18H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79646691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).