1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid

C13H17NO4 — CID 79648941

IUPAC1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Oc2ccccc2CO)C1
InChIInChI=1S/C13H17NO4/c14-13(12(16)17)6-5-10(7-13)18-11-4-2-1-3-9(11)8-15/h1-4,10,15H,5-8,14H2,(H,16,17)
InChIKeyAXWQCFJGNSOBTD-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.89
Rot. Bonds4

About 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid

1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid (PubChem CID 79648941) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid
PubChem CID79648941
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(Oc2ccccc2CO)C1
InChIInChI=1S/C13H17NO4/c14-13(12(16)17)6-5-10(7-13)18-11-4-2-1-3-9(11)8-15/h1-4,10,15H,5-8,14H2,(H,16,17)
InChIKeyAXWQCFJGNSOBTD-UHFFFAOYSA-N
XLogP0.89
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid (CID 79648941) is 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid is NC1(C(=O)O)CCC(Oc2ccccc2CO)C1.
What is the InChIKey of 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid?
The InChIKey is AXWQCFJGNSOBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c14-13(12(16)17)6-5-10(7-13)18-11-4-2-1-3-9(11)8-15/h1-4,10,15H,5-8,14H2,(H,16,17).
What are the key properties of 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid?
1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).