3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H28N2O3 — CID 63147259

IUPAC3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCCCC2C)C1
InChIInChI=1S/C16H28N2O3/c1-3-16(14(19)20)8-9-18(11-16)15(21)17-10-13-7-5-4-6-12(13)2/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAELYRWVWNOXLNE-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds4

About 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63147259) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63147259
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCCCC2C)C1
InChIInChI=1S/C16H28N2O3/c1-3-16(14(19)20)8-9-18(11-16)15(21)17-10-13-7-5-4-6-12(13)2/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAELYRWVWNOXLNE-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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Related Compounds

3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
1-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147573
1-[(2-aminocyclohexyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149032
1-(cyclobutylmethylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63149610
3-ethyl-1-(methylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145543
3-ethyl-1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63146127
3-ethyl-1-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79559362
4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80609398
1-(cyclopentylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 55165112
3-ethyl-1-(oxan-3-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136471
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 79350941
3-ethyl-1-[(3-methoxy-2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63148190

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63147259) is 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCC2CCCCC2C)C1.
What is the InChIKey of 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AELYRWVWNOXLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-16(14(19)20)8-9-18(11-16)15(21)17-10-13-7-5-4-6-12(13)2/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-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 3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).