4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

C13H22N2O5 — CID 115439840

IUPAC4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC1(C(=O)NCC2(C(=O)O)CCOCC2)COCC1N
InChIInChI=1S/C13H22N2O5/c1-12(8-20-6-9(12)14)10(16)15-7-13(11(17)18)2-4-19-5-3-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyNXYUQKPFDUKWHV-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.65
Rot. Bonds4

About 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115439840) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115439840
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC1(C(=O)NCC2(C(=O)O)CCOCC2)COCC1N
InChIInChI=1S/C13H22N2O5/c1-12(8-20-6-9(12)14)10(16)15-7-13(11(17)18)2-4-19-5-3-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyNXYUQKPFDUKWHV-UHFFFAOYSA-N
XLogP-0.65
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-amino-3-methyloxolane-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 66262638
2-[1-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81161976
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
4-amino-N-[2-(ethylamino)-2-oxoethyl]-3-methyloxolane-3-carboxamide
CID 66250212
4-amino-N-[1-(hydroxymethyl)cyclohexyl]-3-methyloxolane-3-carboxamide
CID 66263746
4-amino-N-(3-ethyl-2-hydroxypentyl)-3-methyloxolane-3-carboxamide
CID 106286460
2-[2-[(4-amino-3-methyloxolane-3-carbonyl)amino]ethoxy]acetic acid
CID 79457673
4-amino-N-[2-[ethyl(methyl)amino]ethyl]-3-methyloxolane-3-carboxamide
CID 66264175
4-[[(2,2-dimethylcyclopentanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107175835
4-amino-3-methyl-N-[2-(2-methylpropylamino)-2-oxoethyl]oxolane-3-carboxamide
CID 113405137
4-amino-N-(2-ethoxyethyl)-3-methyloxolane-3-carboxamide
CID 66249824
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115439840) is 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is CC1(C(=O)NCC2(C(=O)O)CCOCC2)COCC1N.
What is the InChIKey of 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is NXYUQKPFDUKWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-12(8-20-6-9(12)14)10(16)15-7-13(11(17)18)2-4-19-5-3-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-3-methyloxolane-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115439840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).