4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid

C12H19NO5 — CID 113280119

IUPAC4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC1CCC(C(=O)NC2(C(=O)O)CCOCC2)O1
InChIInChI=1S/C12H19NO5/c1-8-2-3-9(18-8)10(14)13-12(11(15)16)4-6-17-7-5-12/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBBMAIWGJRIVCIW-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.30
Rot. Bonds3

About 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid

4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 113280119) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID113280119
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC1CCC(C(=O)NC2(C(=O)O)CCOCC2)O1
InChIInChI=1S/C12H19NO5/c1-8-2-3-9(18-8)10(14)13-12(11(15)16)4-6-17-7-5-12/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyBBMAIWGJRIVCIW-UHFFFAOYSA-N
XLogP0.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-methyloxolane-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 120521391
4-[(2-methylpyrrolidine-3-carbonyl)amino]oxane-4-carboxylic acid
CID 113280297
(2R,5S)-5-[(4-methyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102945713
4-[(2-cyclobutylacetyl)amino]oxane-4-carboxylic acid
CID 103162101
1-(oxane-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452828
N-[(3-hydroxyoxolan-3-yl)methyl]-5-methyloxolane-2-carboxamide
CID 103849502
4-[(3-aminocyclopentanecarbonyl)amino]oxane-4-carboxylic acid
CID 113280324
4-[[cyclopropyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292842
N-[1-(aminomethyl)cyclohexyl]-5-methyloxolane-2-carboxamide
CID 81327458
N-[1-(chloromethyl)-4-methylcyclohexyl]-5-methyloxolane-2-carboxamide
CID 114304382
4-(2,2-dimethylpropanoylamino)oxane-4-carboxylic acid
CID 115291564
4-[(2-methylsulfanylacetyl)amino]oxane-4-carboxylic acid
CID 115291747

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid (CID 113280119) is 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid is CC1CCC(C(=O)NC2(C(=O)O)CCOCC2)O1.
What is the InChIKey of 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is BBMAIWGJRIVCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8-2-3-9(18-8)10(14)13-12(11(15)16)4-6-17-7-5-12/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid?
4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyloxolane-2-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 113280119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).