1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C16H28N2O3 — CID 106983688

IUPAC1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)NCC2CCCCC2)C1
InChIInChI=1S/C16H28N2O3/c1-12(2)16(14(19)20)8-9-18(11-16)15(21)17-10-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyUPNMBZXVZCUEAB-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds4

About 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983688) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983688
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)NCC2CCCCC2)C1
InChIInChI=1S/C16H28N2O3/c1-12(2)16(14(19)20)8-9-18(11-16)15(21)17-10-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyUPNMBZXVZCUEAB-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983688) is 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)NCC2CCCCC2)C1.
What is the InChIKey of 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is UPNMBZXVZCUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(2)16(14(19)20)8-9-18(11-16)15(21)17-10-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).