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

C12H15NO5 — CID 124713500

IUPAC(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)N2CCOCC2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C12H15NO5/c14-11(13-3-5-17-6-4-13)9-7-1-2-8(18-7)10(9)12(15)16/h1-2,7-10H,3-6H2,(H,15,16)/t7-,8-,9-,10-/m1/s1
InChIKeyFPLBPRMBENXSGL-ZYUZMQFOSA-N
MW253.25 g/mol
LogP-0.50
Rot. Bonds2

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

(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124713500) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124713500
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)N2CCOCC2)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C12H15NO5/c14-11(13-3-5-17-6-4-13)9-7-1-2-8(18-7)10(9)12(15)16/h1-2,7-10H,3-6H2,(H,15,16)/t7-,8-,9-,10-/m1/s1
InChIKeyFPLBPRMBENXSGL-ZYUZMQFOSA-N
XLogP-0.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135485
(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741908
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100761821
3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4111866
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952
trans-(2R,4R)-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 1150738
(1S,2R,3S,4S)-3-(4-benzhydrylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98149904
(1R,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99872547

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124713500) is (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)N2CCOCC2)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FPLBPRMBENXSGL-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H15NO5/c14-11(13-3-5-17-6-4-13)9-7-1-2-8(18-7)10(9)12(15)16/h1-2,7-10H,3-6H2,(H,15,16)/t7-,8-,9-,10-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 253.25 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124713500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).