3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid

C14H28N2O3 — CID 81061547

IUPAC3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(N(C)CCOCC)C1
InChIInChI=1S/C14H28N2O3/c1-4-8-15-14(13(17)18)7-6-12(11-14)16(3)9-10-19-5-2/h12,15H,4-11H2,1-3H3,(H,17,18)
InChIKeyMSHFIRIGPJJJBT-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.33
Rot. Bonds9

About 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid

3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid (PubChem CID 81061547) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
PubChem CID81061547
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(N(C)CCOCC)C1
InChIInChI=1S/C14H28N2O3/c1-4-8-15-14(13(17)18)7-6-12(11-14)16(3)9-10-19-5-2/h12,15H,4-11H2,1-3H3,(H,17,18)
InChIKeyMSHFIRIGPJJJBT-UHFFFAOYSA-N
XLogP1.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylate
CID 81062579
3-[3-methoxypropyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79651627
ethyl 3-[2-ethoxyethyl(methyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 81062759
3-(dipropylamino)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79650503
3-[cyclopentyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79655611
methyl 3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 81062382
3-[methyl(2-methylbutan-2-yl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79650792
3-[ethyl(propyl)amino]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79636297
3-[2-ethoxyethyl(ethyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79650786
ethyl 3-(dimethylamino)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649561
methyl 3-[2,2-dimethylpropyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylate
CID 79654798
ethyl 1-(methylamino)-3-[methyl(propyl)amino]cyclopentane-1-carboxylate
CID 79649954

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid (CID 81061547) is 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid is CCCNC1(C(=O)O)CCC(N(C)CCOCC)C1.
What is the InChIKey of 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid?
The InChIKey is MSHFIRIGPJJJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-8-15-14(13(17)18)7-6-12(11-14)16(3)9-10-19-5-2/h12,15H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid?
3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid has a molecular weight of 272.39 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxyethyl(methyl)amino]-1-(propylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 81061547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).