3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H21NO3 — CID 64837451

IUPAC3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)N(C)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO3/c1-6-7(2)13(5)10(14)8-9(11(15)16)12(8,3)4/h7-9H,6H2,1-5H3,(H,15,16)
InChIKeyZRQJKOYFCKOHNX-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.60
Rot. Bonds4

About 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64837451) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64837451
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)N(C)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO3/c1-6-7(2)13(5)10(14)8-9(11(15)16)12(8,3)4/h7-9H,6H2,1-5H3,(H,15,16)
InChIKeyZRQJKOYFCKOHNX-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64837451) is 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCC(C)N(C)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZRQJKOYFCKOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7(2)13(5)10(14)8-9(11(15)16)12(8,3)4/h7-9H,6H2,1-5H3,(H,15,16).
What are the key properties of 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).