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

C15H19F2NO3 — CID 79644438

IUPAC3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H19F2NO3/c1-9(2)18-15(14(19)20)4-3-12(8-15)21-13-6-10(16)5-11(17)7-13/h5-7,9,12,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyRQOUBRGPNBPPQS-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.72
Rot. Bonds5

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

3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79644438) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79644438
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Oc2cc(F)cc(F)c2)C1
InChIInChI=1S/C15H19F2NO3/c1-9(2)18-15(14(19)20)4-3-12(8-15)21-13-6-10(16)5-11(17)7-13/h5-7,9,12,18H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyRQOUBRGPNBPPQS-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79644438) is 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCC(Oc2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is RQOUBRGPNBPPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9(2)18-15(14(19)20)4-3-12(8-15)21-13-6-10(16)5-11(17)7-13/h5-7,9,12,18H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79644438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).