3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C16H28N2O3 — CID 106974958

IUPAC3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCC1(C(=O)NC2(C(=O)O)CCCC(C)C2)CCCN1
InChIInChI=1S/C16H28N2O3/c1-3-7-15(9-5-10-17-15)13(19)18-16(14(20)21)8-4-6-12(2)11-16/h12,17H,3-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNVPPDXHZBJRBKZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.06
Rot. Bonds5

About 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid

3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 106974958) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID106974958
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCC1(C(=O)NC2(C(=O)O)CCCC(C)C2)CCCN1
InChIInChI=1S/C16H28N2O3/c1-3-7-15(9-5-10-17-15)13(19)18-16(14(20)21)8-4-6-12(2)11-16/h12,17H,3-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNVPPDXHZBJRBKZ-UHFFFAOYSA-N
XLogP2.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 106974958) is 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid is CCCC1(C(=O)NC2(C(=O)O)CCCC(C)C2)CCCN1.
What is the InChIKey of 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is NVPPDXHZBJRBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-7-15(9-5-10-17-15)13(19)18-16(14(20)21)8-4-6-12(2)11-16/h12,17H,3-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106974958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).