4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid

C24H25NO3 — CID 68778684

IUPAC4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid
SMILESC[C@@H](NC1(Oc2ccc(C(=O)O)cc2)CCCC1)c1cccc2ccccc12
InChIInChI=1S/C24H25NO3/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)25-24(15-4-5-16-24)28-20-13-11-19(12-14-20)23(26)27/h2-3,6-14,17,25H,4-5,15-16H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyBNKJOQZTTGUQJJ-QGZVFWFLSA-N
MW375.47 g/mol
LogP5.54
Rot. Bonds6

About 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid

4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid (PubChem CID 68778684) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid
PubChem CID68778684
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid
SMILESC[C@@H](NC1(Oc2ccc(C(=O)O)cc2)CCCC1)c1cccc2ccccc12
InChIInChI=1S/C24H25NO3/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)25-24(15-4-5-16-24)28-20-13-11-19(12-14-20)23(26)27/h2-3,6-14,17,25H,4-5,15-16H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyBNKJOQZTTGUQJJ-QGZVFWFLSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid?
The IUPAC name of 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid (CID 68778684) is 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid?
The canonical SMILES for 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid is C[C@@H](NC1(Oc2ccc(C(=O)O)cc2)CCCC1)c1cccc2ccccc12.
What is the InChIKey of 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid?
The InChIKey is BNKJOQZTTGUQJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25NO3/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)25-24(15-4-5-16-24)28-20-13-11-19(12-14-20)23(26)27/h2-3,6-14,17,25H,4-5,15-16H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid?
4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid has a molecular weight of 375.47 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]oxybenzoic acid is sourced from PubChem (CID 68778684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).