4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid

C12H20N2O4 — CID 113280297

IUPAC4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC1NCCC1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20N2O4/c1-8-9(2-5-13-8)10(15)14-12(11(16)17)3-6-18-7-4-12/h8-9,13H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJRHGIGPXCUBYTH-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.27
Rot. Bonds3

About 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid

4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 113280297) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID113280297
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC1NCCC1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20N2O4/c1-8-9(2-5-13-8)10(15)14-12(11(16)17)3-6-18-7-4-12/h8-9,13H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJRHGIGPXCUBYTH-UHFFFAOYSA-N
XLogP-0.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(hydroxymethyl)oxan-4-yl]-2-methylpyrrolidine-3-carboxamide
CID 106298994
4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid
CID 113280119
1-[(3-methyloxane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114240909
1-[(2-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 79750991
4-(piperidine-3-carbonylamino)oxane-4-carboxylic acid
CID 115292352
N,2-dimethylpyrrolidine-3-carboxamide
CID 79382983
3-[[(2S)-pyrrolidine-2-carbonyl]amino]oxolane-3-carboxylic acid
CID 64889873
1-(oxane-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452828
(2R,3R)-2-methylpyrrolidine-3-carboxylic acid
CID 10887930
N-[(3-methoxyoxolan-3-yl)methyl]-2-methylpyrrolidine-3-carboxamide
CID 104761454
2-methylpyrrolidine-3-carbohydrazide
CID 79384311
N-(4,4-dimethylcyclohexyl)-2-methylpyrrolidine-3-carboxamide
CID 79384106

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid (CID 113280297) is 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid is CC1NCCC1C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is JRHGIGPXCUBYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8-9(2-5-13-8)10(15)14-12(11(16)17)3-6-18-7-4-12/h8-9,13H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid?
4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 113280297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).