2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid

C13H23NO4 — CID 114390371

IUPAC2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCCOCCCNC(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-18-6-4-5-14-12(15)10-7-9(2)8-11(10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVXPPHKDFQXGRIA-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.28
Rot. Bonds7

About 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid

2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114390371) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
PubChem CID114390371
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCCOCCCNC(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-18-6-4-5-14-12(15)10-7-9(2)8-11(10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVXPPHKDFQXGRIA-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.28
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

2-(2-ethoxyethylcarbamoyl)-4-ethylcyclopentane-1-carboxylic acid
CID 114511477
2-[2-(2-hydroxyethoxy)ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390553
2-(2-butoxyethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61171060
2-(3-cyclopentylpropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 106003676
2-[3-(2-methoxyethoxy)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974582
cis-(1S,3R)-1-N,3-N-bis(3-ethoxypropyl)cyclohexane-1,3-dicarboxamide
CID 94820992
5-(3-ethoxypropylcarbamoyl)oxolane-2-carboxylic acid
CID 102687639
trans-(1S,2S)-2-(3-cyclohexyloxypropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93365859
4-ethyl-2-(3-propan-2-yloxypropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511517
4-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 114390885
2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 154136601
4-ethyl-2-(4-methoxybutylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511716

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid (CID 114390371) is 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid is CCOCCCNC(=O)C1CC(C)CC1C(=O)O.
What is the InChIKey of 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is VXPPHKDFQXGRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-18-6-4-5-14-12(15)10-7-9(2)8-11(10)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid?
2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114390371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).