2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid

C16H31NO3 — CID 79588315

IUPAC2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC1CCOCCC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-5-17-16(14(18)19)9-6-7-13(16)8-11-20-12-10-15(2,3)4/h13,17H,5-12H2,1-4H3,(H,18,19)
InChIKeyUMAGOQNPTFIIIW-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.06
Rot. Bonds8

About 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid

2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid (PubChem CID 79588315) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
PubChem CID79588315
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC1CCOCCC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-5-17-16(14(18)19)9-6-7-13(16)8-11-20-12-10-15(2,3)4/h13,17H,5-12H2,1-4H3,(H,18,19)
InChIKeyUMAGOQNPTFIIIW-UHFFFAOYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.06
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

1-(ethylamino)-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclopentane-1-carboxylic acid
CID 79581903
ethyl 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79587367
1-(ethylamino)-2-[2-(2-methylcyclohexyl)oxyethyl]cyclopentane-1-carboxylic acid
CID 79586609
1-(methylamino)-2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]cyclopentane-1-carboxylic acid
CID 115942606
2-(2-butoxyethyl)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79586499
1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79586535
2-[2-[2-ethoxyethyl(methyl)amino]ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 81062489
1-(methylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
CID 79581399
1-(ethylamino)-2-[2-[ethyl(2-methoxyethyl)amino]ethyl]cyclopentane-1-carboxylic acid
CID 79563619
1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylic acid
CID 79582092
1-(ethylamino)-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]cyclopentane-1-carboxylic acid
CID 79563917
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79582767

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid (CID 79588315) is 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCCC1CCOCCC(C)(C)C.
What is the InChIKey of 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is UMAGOQNPTFIIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-17-16(14(18)19)9-6-7-13(16)8-11-20-12-10-15(2,3)4/h13,17H,5-12H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid?
2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 285.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutoxy)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79588315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).