2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid

C12H21NO4 — CID 82760761

IUPAC2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCCOCCC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-17-8-6-10(14)13-9-5-4-7-12(9,2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySFMGBAYUDLVETJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds6

About 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid

2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82760761) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID82760761
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCCOCCC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-3-17-8-6-10(14)13-9-5-4-7-12(9,2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeySFMGBAYUDLVETJ-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid (CID 82760761) is 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid is CCOCCC(=O)NC1CCCC1(C)C(=O)O.
What is the InChIKey of 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is SFMGBAYUDLVETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-17-8-6-10(14)13-9-5-4-7-12(9,2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid?
2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82760761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).