3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H21NO4 — CID 64834681

IUPAC3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NC1CCCCC1O
InChIInChI=1S/C13H21NO4/c1-13(2)9(10(13)12(17)18)11(16)14-7-5-3-4-6-8(7)15/h7-10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDCEJPNWVLAITJR-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.76
Rot. Bonds3

About 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64834681) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64834681
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NC1CCCCC1O
InChIInChI=1S/C13H21NO4/c1-13(2)9(10(13)12(17)18)11(16)14-7-5-3-4-6-8(7)15/h7-10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDCEJPNWVLAITJR-UHFFFAOYSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64834681) is 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NC1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DCEJPNWVLAITJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2)9(10(13)12(17)18)11(16)14-7-5-3-4-6-8(7)15/h7-10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64834681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).