(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid

C12H19NO6 — CID 102944882

IUPAC(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCOC(=O)CCCN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H19NO6/c1-13(7-3-4-10(14)18-2)11(15)8-5-6-9(19-8)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)/t8-,9+/m0/s1
InChIKeyBPMPROPXRUMNKC-DTWKUNHWSA-N
MW273.28 g/mol
LogP0.03
Rot. Bonds6

About (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944882) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID102944882
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCOC(=O)CCCN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H19NO6/c1-13(7-3-4-10(14)18-2)11(15)8-5-6-9(19-8)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)/t8-,9+/m0/s1
InChIKeyBPMPROPXRUMNKC-DTWKUNHWSA-N
XLogP0.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-5-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945135
methyl 4-[methyl(oxane-2-carbonyl)amino]butanoate
CID 55048143
(2R,5S)-5-[methyl-[2-(methylamino)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945300
2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60949039
5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688062
methyl 4-[bicyclo[3.1.0]hexane-6-carbonyl(methyl)amino]butanoate
CID 79600655
methyl 4-[methyl(oxolane-3-carbonyl)amino]butanoate
CID 47981255
methyl 4-[methyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]butanoate
CID 65160354
(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945722
(2R,5S)-5-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945282
methyl 4-[adamantane-2-carbonyl(methyl)amino]butanoate
CID 78915778
methyl 3-[methyl-[(2R)-oxolane-2-carbonyl]amino]propanoate
CID 103852349

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid (CID 102944882) is (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid is COC(=O)CCCN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is BPMPROPXRUMNKC-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19NO6/c1-13(7-3-4-10(14)18-2)11(15)8-5-6-9(19-8)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).