(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid

C13H21NO4 — CID 110835674

IUPAC(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CC(C(=O)N2CCC[C@H]2C(=O)O)CC(C)O1
InChIInChI=1S/C13H21NO4/c1-8-6-10(7-9(2)18-8)12(15)14-5-3-4-11(14)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8?,9?,10?,11-/m0/s1
InChIKeySFHXVIMTJNHJTR-QUBJWBRDSA-N
MW255.31 g/mol
LogP1.27
Rot. Bonds2

About (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 110835674) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID110835674
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CC(C(=O)N2CCC[C@H]2C(=O)O)CC(C)O1
InChIInChI=1S/C13H21NO4/c1-8-6-10(7-9(2)18-8)12(15)14-5-3-4-11(14)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8?,9?,10?,11-/m0/s1
InChIKeySFHXVIMTJNHJTR-QUBJWBRDSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43209805
1-(cyclohexanecarbonyl)azocane-2-carboxylic acid
CID 114239738
(2S)-1-(cyclohexanecarbonyl)piperidine-2-carboxylic acid
CID 42083438
1-(cycloheptanecarbonyl)azepane-2-carboxylic acid
CID 64560695
1-(cyclohexanecarbonyl)azepane-2-carboxylic acid
CID 64559163
1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
CID 64560111
1-(4-aminocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 61158042
1-(cyclohept-4-ene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 136558034
1-(3-aminocyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 55148085
(2S)-1-(2-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 122126119
1-(2-methyloxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 79750460

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 110835674) is (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid is CC1CC(C(=O)N2CCC[C@H]2C(=O)O)CC(C)O1.
What is the InChIKey of (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SFHXVIMTJNHJTR-QUBJWBRDSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-6-10(7-9(2)18-8)12(15)14-5-3-4-11(14)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t8?,9?,10?,11-/m0/s1.
What are the key properties of (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 110835674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).