3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid

C14H27NO3 — CID 79648352

IUPAC3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCCCCCCCOC1CCC(NC)(C(=O)O)C1
InChIInChI=1S/C14H27NO3/c1-3-4-5-6-7-10-18-12-8-9-14(11-12,15-2)13(16)17/h12,15H,3-11H2,1-2H3,(H,16,17)
InChIKeyNBVZSPUJLCPBMD-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.57
Rot. Bonds9

About 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid

3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79648352) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79648352
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCCCCCCCOC1CCC(NC)(C(=O)O)C1
InChIInChI=1S/C14H27NO3/c1-3-4-5-6-7-10-18-12-8-9-14(11-12,15-2)13(16)17/h12,15H,3-11H2,1-2H3,(H,16,17)
InChIKeyNBVZSPUJLCPBMD-UHFFFAOYSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.57
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

3-heptoxy-1-(methylamino)cyclopentane-1-carboxamide
CID 79648653
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
CID 79648891
3-(2-methoxyethoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648903
1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
CID 79638071
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343
methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate
CID 79646967
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
3-hexoxy-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79649116
methyl 3-pentoxy-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79648776
ethyl 1-(cyclopropylamino)-3-pentoxycyclopentane-1-carboxylate
CID 79648395
methyl 3-butoxy-1-(ethylamino)cyclopentane-1-carboxylate
CID 79648618
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxamide
CID 79649123

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79648352) is 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid is CCCCCCCOC1CCC(NC)(C(=O)O)C1.
What is the InChIKey of 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is NBVZSPUJLCPBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-3-4-5-6-7-10-18-12-8-9-14(11-12,15-2)13(16)17/h12,15H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid?
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79648352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).