(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid

C11H17NO4 — CID 102945722

IUPAC(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid
SMILESC=C(C)CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C11H17NO4/c1-7(2)6-12(3)10(13)8-4-5-9(16-8)11(14)15/h8-9H,1,4-6H2,2-3H3,(H,14,15)/t8-,9+/m0/s1
InChIKeyFPIOPOILXXEGQO-DTWKUNHWSA-N
MW227.26 g/mol
LogP0.65
Rot. Bonds4

About (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945722) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945722
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid
SMILESC=C(C)CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C11H17NO4/c1-7(2)6-12(3)10(13)8-4-5-9(16-8)11(14)15/h8-9H,1,4-6H2,2-3H3,(H,14,15)/t8-,9+/m0/s1
InChIKeyFPIOPOILXXEGQO-DTWKUNHWSA-N
XLogP0.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-5-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102944423
5-[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688076
(2R,5S)-5-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945282
(2R,5S)-5-[methyl-[2-(methylamino)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945300
(2R,5S)-5-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945243
(2R,5S)-5-[cyclopropyl(methyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944218
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R,5S)-5-[methyl(propan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944175
(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102944882
5-[(4-hydroxyphenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688209
(2R,5S)-5-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945135
5-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688168

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid (CID 102945722) is (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid is C=C(C)CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is FPIOPOILXXEGQO-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(2)6-12(3)10(13)8-4-5-9(16-8)11(14)15/h8-9H,1,4-6H2,2-3H3,(H,14,15)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).