(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid

C12H21NO5 — CID 107846499

IUPAC(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(NCCCCCCO)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H21NO5/c14-8-4-2-1-3-7-13-11(15)9-5-6-10(18-9)12(16)17/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyIIFHHRCRRJJDBR-VHSXEESVSA-N
MW259.30 g/mol
LogP0.29
Rot. Bonds8

About (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid

(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 107846499) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID107846499
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(NCCCCCCO)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H21NO5/c14-8-4-2-1-3-7-13-11(15)9-5-6-10(18-9)12(16)17/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyIIFHHRCRRJJDBR-VHSXEESVSA-N
XLogP0.29
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-5-(3-cyclopentylpropylcarbamoyl)oxolane-2-carboxylic acid
CID 106003701
5-(3-sulfamoylpropylcarbamoyl)oxolane-2-carboxylic acid
CID 102688396
5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688062
5-(3-ethoxypropylcarbamoyl)oxolane-2-carboxylic acid
CID 102687639
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875
(2R,5S)-5-(but-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945299
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
(2R,5S)-5-(2-cyclohexyloxyethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945281
5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688981
5-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]oxolane-2-carboxylic acid
CID 102687778
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid
CID 106167993

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid (CID 107846499) is (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid is O=C(NCCCCCCO)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is IIFHHRCRRJJDBR-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21NO5/c14-8-4-2-1-3-7-13-11(15)9-5-6-10(18-9)12(16)17/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 107846499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).