(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO4 — CID 98371443

IUPAC(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H19NO4/c1-3-10-6-4-5-9(2)15(10)18-16(19)13-11-7-8-12(22-11)14(13)17(20)21/h4-8,11-14H,3H2,1-2H3,(H,18,19)(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyZIVSMMZWULXRQI-XUXIUFHCSA-N
MW301.34 g/mol
LogP2.15
Rot. Bonds4

About (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98371443) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98371443
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C17H19NO4/c1-3-10-6-4-5-9(2)15(10)18-16(19)13-11-7-8-12(22-11)14(13)17(20)21/h4-8,11-14H,3H2,1-2H3,(H,18,19)(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyZIVSMMZWULXRQI-XUXIUFHCSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720104
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
(1S,2R,3R,4R)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40513258
(1R,2R,3R,4S)-3-[(3-acetamidophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100724804
(1R,2R,3R,4R)-3-[(2-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720915
N-(2-ethyl-6-methylphenyl)-2-hydroxycyclopentane-1-carboxamide
CID 110015386
(1S,2R,3S,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98101345
(2R)-N-(2-ethyl-6-methylphenyl)oxolane-2-carboxamide
CID 887643
(1R,2S,3S,4R)-3-[(4-anilinophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722388
(1S,2R,3S,4R)-3-[(3-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51412176

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98371443) is (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCc1cccc(C)c1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZIVSMMZWULXRQI-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-10-6-4-5-9(2)15(10)18-16(19)13-11-7-8-12(22-11)14(13)17(20)21/h4-8,11-14H,3H2,1-2H3,(H,18,19)(H,20,21)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[(2-ethyl-6-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98371443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).