3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H28N2O4 — CID 167969968

IUPAC3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(C)(C)C2CCOCC2)C1
InChIInChI=1S/C16H28N2O4/c1-15(2,12-4-8-22-9-5-12)10-17-14(21)18-7-6-16(3,11-18)13(19)20/h12H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyAAIYKZLXAVEPHP-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.95
Rot. Bonds4

About 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 167969968) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID167969968
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(C)(C)C2CCOCC2)C1
InChIInChI=1S/C16H28N2O4/c1-15(2,12-4-8-22-9-5-12)10-17-14(21)18-7-6-16(3,11-18)13(19)20/h12H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyAAIYKZLXAVEPHP-UHFFFAOYSA-N
XLogP1.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3-methyloxan-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122014064
3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004734
3-methyl-1-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114516429
3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122016332
1-(hydroxymethyl)-N-[2-methyl-2-(oxan-4-yl)propyl]cyclopropane-1-carboxamide
CID 115182500
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122008900
3-methyl-1-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145628
N-[2-methyl-2-(oxan-4-yl)propyl]carbamoyl bromide
CID 115194315
3-methyl-1-[methyl(oxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82743066
3-methyl-1-[[4-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085120
1-[2-(methanesulfonamido)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149485

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 167969968) is 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC(C)(C)C2CCOCC2)C1.
What is the InChIKey of 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AAIYKZLXAVEPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-15(2,12-4-8-22-9-5-12)10-17-14(21)18-7-6-16(3,11-18)13(19)20/h12H,4-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-methyl-2-(oxan-4-yl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167969968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).