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

C14H20N2O5 — CID 98298067

IUPAC(1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCCN2CCOCC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H20N2O5/c17-13(15-3-4-16-5-7-20-8-6-16)11-9-1-2-10(21-9)12(11)14(18)19/h1-2,9-12H,3-8H2,(H,15,17)(H,18,19)/t9-,10-,11-,12-/m0/s1
InChIKeyZRYNEBVSYYYBCZ-BJDJZHNGSA-N
MW296.32 g/mol
LogP-0.91
Rot. Bonds5

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

(1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98298067) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98298067
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCCN2CCOCC2)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C14H20N2O5/c17-13(15-3-4-16-5-7-20-8-6-16)11-9-1-2-10(21-9)12(11)14(18)19/h1-2,9-12H,3-8H2,(H,15,17)(H,18,19)/t9-,10-,11-,12-/m0/s1
InChIKeyZRYNEBVSYYYBCZ-BJDJZHNGSA-N
XLogP-0.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931752
(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;N-methylmethanamine
CID 49796886
methanamine;(1S,4R)-3-(methylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49796894
2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 245793
3-(4-Carbamoyl-piperidine-1-carbonyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148335
3-(Morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6467376
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 240667
3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3439579
3-[(Tetrahydrofuran-2-ylmethyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3616929
3-[N-(2-ethylhexyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4050889
3-(Hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73136003

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98298067) is (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NCCN2CCOCC2)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZRYNEBVSYYYBCZ-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-13(15-3-4-16-5-7-20-8-6-16)11-9-1-2-10(21-9)12(11)14(18)19/h1-2,9-12H,3-8H2,(H,15,17)(H,18,19)/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-(2-morpholin-4-ylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98298067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).