1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid

C16H28N2O3 — CID 106978424

IUPAC1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)N1CCCC(C)CC1
InChIInChI=1S/C16H28N2O3/c1-3-8-16(14(19)20)9-5-11-18(16)15(21)17-10-4-6-13(2)7-12-17/h13H,3-12H2,1-2H3,(H,19,20)
InChIKeyJPDROUOCLLLHAP-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.95
Rot. Bonds3

About 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid

1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978424) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978424
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)N1CCCC(C)CC1
InChIInChI=1S/C16H28N2O3/c1-3-8-16(14(19)20)9-5-11-18(16)15(21)17-10-4-6-13(2)7-12-17/h13H,3-12H2,1-2H3,(H,19,20)
InChIKeyJPDROUOCLLLHAP-UHFFFAOYSA-N
XLogP2.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminopiperidine-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978284
1-(2-methylpyrrolidine-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978272
1-(3,4-dihydroxypyrrolidine-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978648
1-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978545
1-(2-methylthiomorpholine-4-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978600
1-(1-amino-3-methylcyclohexanecarbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976079
1-(2,2-difluoroacetyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977115
1-(2-ethylpiperidine-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106978208
1-(3-methylpiperidine-1-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63126194
2-propylpiperidine-1,2-dicarboxylic acid
CID 90772513
1-(cyclohexylcarbamoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977361
1-(2-aminocycloheptanecarbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976030

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106978424) is 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)N1CCCC(C)CC1.
What is the InChIKey of 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is JPDROUOCLLLHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-8-16(14(19)20)9-5-11-18(16)15(21)17-10-4-6-13(2)7-12-17/h13H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylazepane-1-carbonyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).