(2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid

C13H21NO5 — CID 102945599

IUPAC(2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCC1(C)CC(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)CCO1
InChIInChI=1S/C13H21NO5/c1-13(2)7-8(5-6-18-13)14-11(15)9-3-4-10(19-9)12(16)17/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t8?,9-,10+/m0/s1
InChIKeyOCGNVGNATWSLKJ-CBMCFHRWSA-N
MW271.31 g/mol
LogP0.69
Rot. Bonds3

About (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945599) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945599
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESCC1(C)CC(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)CCO1
InChIInChI=1S/C13H21NO5/c1-13(2)7-8(5-6-18-13)14-11(15)9-3-4-10(19-9)12(16)17/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t8?,9-,10+/m0/s1
InChIKeyOCGNVGNATWSLKJ-CBMCFHRWSA-N
XLogP0.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid (CID 102945599) is (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid is CC1(C)CC(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)CCO1.
What is the InChIKey of (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is OCGNVGNATWSLKJ-CBMCFHRWSA-N. The full InChI is InChI=1S/C13H21NO5/c1-13(2)7-8(5-6-18-13)14-11(15)9-3-4-10(19-9)12(16)17/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t8?,9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(2,2-dimethyloxan-4-yl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).