2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid

C12H21NO4 — CID 106460149

IUPAC2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid
SMILESCCCOCCC(C)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C12H21NO4/c1-3-7-17-8-6-12(2,11(15)16)10(14)13-9-4-5-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYYKDORFFIPLTOY-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds8

About 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid

2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid (PubChem CID 106460149) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid
PubChem CID106460149
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid
SMILESCCCOCCC(C)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C12H21NO4/c1-3-7-17-8-6-12(2,11(15)16)10(14)13-9-4-5-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYYKDORFFIPLTOY-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylcarbamoyl)-2-methylpentanoic acid
CID 114900437
2-(cyclopropylcarbamoyl)-2-methylundecanoic acid
CID 114900288
4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid
CID 114900440
2-(cyclopropylcarbamoyl)-4-hydroxy-5-(2-methoxyethoxy)-2-methylpentanoic acid
CID 106993165
2-(cyclopropylcarbamoyl)-4-hydroxy-2,4-dimethylpentanoic acid
CID 114900486
4-ethoxy-2-methyl-2-(methylcarbamoyl)butanoic acid
CID 114899987
2-(cyclopropylcarbamoyl)-4-hydroxy-2,5,5-trimethylhexanoic acid
CID 114265376
2-(cyclopropylcarbamoyl)-5,5,5-trifluoro-4-hydroxy-2-methylpentanoic acid
CID 114900368
2-hydroxy-2-methyl-N-(4-propylcyclohexyl)propanamide
CID 103429701
2-carbamothioyl-2-methyl-N-(4-propylcyclohexyl)butanamide
CID 114292084
3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid
CID 114900280
2-(cyclopropylamino)-2-methyl-6-(2-propoxyethoxy)hexanamide
CID 63685314

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid?
The IUPAC name of 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid (CID 106460149) is 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid.
What is the SMILES notation for 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid?
The canonical SMILES for 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid is CCCOCCC(C)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid?
The InChIKey is YYKDORFFIPLTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-7-17-8-6-12(2,11(15)16)10(14)13-9-4-5-9/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid?
2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid is sourced from PubChem (CID 106460149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).