(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H21NO4 — CID 98230837

IUPAC(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C16H21NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,6-7,11-14H,1-3,5,8-9H2,(H,17,18)(H,19,20)/t11-,12-,13+,14-/m0/s1
InChIKeyDHYQIKJQFFCKFX-FQUUOJAGSA-N
MW291.35 g/mol
LogP1.65
Rot. Bonds5

About (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98230837) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98230837
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C16H21NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,6-7,11-14H,1-3,5,8-9H2,(H,17,18)(H,19,20)/t11-,12-,13+,14-/m0/s1
InChIKeyDHYQIKJQFFCKFX-FQUUOJAGSA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.65
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

(1S,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98230838
1-N,2-N-bis[2-(cyclohexen-1-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109132739
(1S,2S,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100735345
(1R,6S)-6-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40532196
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-[2-(cyclohexen-1-yl)ethyl]-4-(methylamino)oxolane-3-carboxamide
CID 66267549
(1S,2R,3S,4R)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40537748
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-propan-2-ylcyclopropane-1,2-dicarboxamide
CID 109130626
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144460

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98230837) is (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NCCC2=CCCCC2)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DHYQIKJQFFCKFX-FQUUOJAGSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,6-7,11-14H,1-3,5,8-9H2,(H,17,18)(H,19,20)/t11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98230837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).