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

C13H23NO3 — CID 64837642

IUPAC3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)N(CC)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-6-8(3)14(7-2)11(15)9-10(12(16)17)13(9,4)5/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyOTFVIOKQQAOBSN-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.99
Rot. Bonds5

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

3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64837642) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64837642
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)N(CC)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H23NO3/c1-6-8(3)14(7-2)11(15)9-10(12(16)17)13(9,4)5/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyOTFVIOKQQAOBSN-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-2-[di(propan-2-yl)carbamoyl]-2-methylcyclopropane-1-carboxylic acid
CID 13756517
cis-methyl (1S,2R)-2-[di(propan-2-yl)carbamoyl]-2-methylcyclopropane-1-carboxylate
CID 13779218
2-[Pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54875332
2-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948808
4-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61605744
5-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935429
3-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834860
3-[Butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835031
2,2-Dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835032
3-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835048
3-[1-Cyclopropylethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835219
2,2-Dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835796

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64837642) is 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCC(C)N(CC)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OTFVIOKQQAOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-8(3)14(7-2)11(15)9-10(12(16)17)13(9,4)5/h8-10H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).