3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid

C16H23NO3 — CID 103259942

IUPAC3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
SMILESC[C@H](NCCOc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C16H23NO3/c1-12(13-5-2-3-6-13)17-9-10-20-15-8-4-7-14(11-15)16(18)19/h4,7-8,11-13,17H,2-3,5-6,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCOERNFRDSDEWCA-LBPRGKRZSA-N
MW277.36 g/mol
LogP2.93
Rot. Bonds7

About 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid

3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid (PubChem CID 103259942) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
PubChem CID103259942
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
SMILESC[C@H](NCCOc1cccc(C(=O)O)c1)C1CCCC1
InChIInChI=1S/C16H23NO3/c1-12(13-5-2-3-6-13)17-9-10-20-15-8-4-7-14(11-15)16(18)19/h4,7-8,11-13,17H,2-3,5-6,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCOERNFRDSDEWCA-LBPRGKRZSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-cyclopentyl-N-(2-phenoxyethyl)ethanamine
CID 81393795
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870
1-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]ethanamine
CID 60696154
N-cyclopentyl-2-[2-(3-methylphenoxy)ethylamino]propanamide
CID 60654093
N-(1-cyclohexylethyl)-3-phenoxypropan-1-amine
CID 62381130
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
(2R)-N-cyclopentyl-2-(2-phenoxyethylamino)propanamide
CID 94613245
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
CID 103257504

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid (CID 103259942) is 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid is C[C@H](NCCOc1cccc(C(=O)O)c1)C1CCCC1.
What is the InChIKey of 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid?
The InChIKey is COERNFRDSDEWCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(13-5-2-3-6-13)17-9-10-20-15-8-4-7-14(11-15)16(18)19/h4,7-8,11-13,17H,2-3,5-6,9-10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid?
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 103259942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).