(4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid

C14H19NO5 — CID 71069226

IUPAC(4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid
SMILESCCCCOC1=CCC([C@H]2NC(=O)OC2C(=O)O)C=C1
InChIInChI=1S/C14H19NO5/c1-2-3-8-19-10-6-4-9(5-7-10)11-12(13(16)17)20-14(18)15-11/h4,6-7,9,11-12H,2-3,5,8H2,1H3,(H,15,18)(H,16,17)/t9?,11-,12?/m1/s1
InChIKeyRSSQEXIYDVCEPA-CKBZRRDASA-N
MW281.31 g/mol
LogP1.82
Rot. Bonds6

About (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid

(4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid (PubChem CID 71069226) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid
PubChem CID71069226
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid
SMILESCCCCOC1=CCC([C@H]2NC(=O)OC2C(=O)O)C=C1
InChIInChI=1S/C14H19NO5/c1-2-3-8-19-10-6-4-9(5-7-10)11-12(13(16)17)20-14(18)15-11/h4,6-7,9,11-12H,2-3,5,8H2,1H3,(H,15,18)(H,16,17)/t9?,11-,12?/m1/s1
InChIKeyRSSQEXIYDVCEPA-CKBZRRDASA-N
XLogP1.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid (CID 71069226) is (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid is CCCCOC1=CCC([C@H]2NC(=O)OC2C(=O)O)C=C1.
What is the InChIKey of (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is RSSQEXIYDVCEPA-CKBZRRDASA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-3-8-19-10-6-4-9(5-7-10)11-12(13(16)17)20-14(18)15-11/h4,6-7,9,11-12H,2-3,5,8H2,1H3,(H,15,18)(H,16,17)/t9?,11-,12?/m1/s1.
What are the key properties of (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid?
(4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-butoxycyclohexa-2,4-dien-1-yl)-2-oxo-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 71069226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).