(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid

C12H21NO4 — CID 102945287

IUPAC(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCC(C)(C)N(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H21NO4/c1-5-12(2,3)13(4)10(14)8-6-7-9(17-8)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyNWFDBZWETCYUGF-DTWKUNHWSA-N
MW243.30 g/mol
LogP1.27
Rot. Bonds4

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

(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945287) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945287
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCCC(C)(C)N(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H21NO4/c1-5-12(2,3)13(4)10(14)8-6-7-9(17-8)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyNWFDBZWETCYUGF-DTWKUNHWSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114092372
5-[1-hydroxypropan-2-yl(methyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688926
(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-[ethyl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945104
5-[ethyl(2-ethylbutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687792
(2R,5S)-5-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102944423
(2R,5S)-5-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945282
(2R,5S)-5-[methyl(2-methylprop-2-enyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945722
5-[2-(dimethylamino)ethyl-(2-methylpropyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688222
(2R,5S)-5-[methyl-[2-(methylamino)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945300

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid (CID 102945287) is (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid is CCC(C)(C)N(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is NWFDBZWETCYUGF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-12(2,3)13(4)10(14)8-6-7-9(17-8)11(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[methyl(2-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.27, 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-methylbutan-2-yl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).