1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid

C13H25NO3 — CID 79648891

IUPAC1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(OCCCC(C)C)C1
InChIInChI=1S/C13H25NO3/c1-10(2)5-4-8-17-11-6-7-13(9-11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyOQTSJNVIQXPIRH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.03
Rot. Bonds7

About 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid

1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid (PubChem CID 79648891) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
PubChem CID79648891
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(OCCCC(C)C)C1
InChIInChI=1S/C13H25NO3/c1-10(2)5-4-8-17-11-6-7-13(9-11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyOQTSJNVIQXPIRH-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.03
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-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxamide
CID 79649123
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
3-(2-methoxyethoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648903
3-(4-methylpentoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79649432
1-(methylamino)-3-(2-propan-2-yloxyethoxy)cyclohexane-1-carboxylic acid
CID 79637773
3-heptoxy-1-(methylamino)cyclopentane-1-carboxamide
CID 79648653
methyl 1-(methylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylate
CID 79637171
1-(cyclopropylamino)-3-[2-(2-methylpropoxy)ethoxy]cyclopentane-1-carboxylic acid
CID 106448884
1-(ethylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 79638153
1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107756199
1-(methylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carboxamide
CID 82791692
3-[2-(3-methoxypropoxy)ethoxy]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 103180113

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid (CID 79648891) is 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(OCCCC(C)C)C1.
What is the InChIKey of 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid?
The InChIKey is OQTSJNVIQXPIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-10(2)5-4-8-17-11-6-7-13(9-11,14-3)12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid?
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79648891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).