3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H26N2O4 — CID 122004734

IUPAC3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CCC(C)(C(=O)O)C1)C1CCOCC1
InChIInChI=1S/C15H26N2O4/c1-3-12(11-4-8-21-9-5-11)16-14(20)17-7-6-15(2,10-17)13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyADHHZMKQFVTVPQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.70
Rot. Bonds4

About 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004734) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004734
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)N1CCC(C)(C(=O)O)C1)C1CCOCC1
InChIInChI=1S/C15H26N2O4/c1-3-12(11-4-8-21-9-5-11)16-14(20)17-7-6-15(2,10-17)13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyADHHZMKQFVTVPQ-UHFFFAOYSA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 167969968
1-[[2-methoxy-1-(oxolan-2-yl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012361
1-(1-cyclohexylethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147981
3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122009998
3-methyl-1-[(3-methyloxan-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122014064
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
3-methyl-1-[[4-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085120
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145468
1-(cyclooctylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146003
3-methyl-1-[[5-(oxan-4-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094745
1-[[cyclopentyl-(2-fluorophenyl)methyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005991

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122004734) is 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC(NC(=O)N1CCC(C)(C(=O)O)C1)C1CCOCC1.
What is the InChIKey of 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ADHHZMKQFVTVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-3-12(11-4-8-21-9-5-11)16-14(20)17-7-6-15(2,10-17)13(18)19/h11-12H,3-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).