3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H23NO4 — CID 79387577

IUPAC3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCN(CC(C)(C)O)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO4/c1-6-14(7-12(2,3)18)10(15)8-9(11(16)17)13(8,4)5/h8-9,18H,6-7H2,1-5H3,(H,16,17)
InChIKeyOPCIFQGQGYFVHE-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.96
Rot. Bonds5

About 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 79387577) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID79387577
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCN(CC(C)(C)O)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO4/c1-6-14(7-12(2,3)18)10(15)8-9(11(16)17)13(8,4)5/h8-9,18H,6-7H2,1-5H3,(H,16,17)
InChIKeyOPCIFQGQGYFVHE-UHFFFAOYSA-N
XLogP0.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bis(prop-2-enyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837646
N-ethyl-N-(2-hydroxy-2-methylpropyl)azetidine-3-carboxamide
CID 79379562
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid
CID 79385431
3-[tert-butyl-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]propanoic acid
CID 79386010
2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 79385927
3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837642
cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091969
N-ethyl-N-(2-hydroxy-2-methylpropyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103761925
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-sulfanylpropanamide
CID 107032116
(2R)-2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)pentanamide
CID 107570081
5-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylcyclohexane-1-carboxamide
CID 79385894
N-ethyl-N-(2-hydroxy-2-methylpropyl)thiolane-3-carboxamide
CID 79387282

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 79387577) is 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCN(CC(C)(C)O)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OPCIFQGQGYFVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-14(7-12(2,3)18)10(15)8-9(11(16)17)13(8,4)5/h8-9,18H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 79387577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).