methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H19NO4 — CID 18665367

IUPACmethyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C(C(=O)N2CCOCC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H19NO4/c1-18-14(17)12-10-3-2-9(8-10)11(12)13(16)15-4-6-19-7-5-15/h2-3,9-12H,4-8H2,1H3/t9-,10+,11?,12?/m1/s1
InChIKeyBIJWEPDNUCVRDU-QKEWWQLBSA-N
MW265.31 g/mol
LogP0.46
Rot. Bonds2

About methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18665367) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18665367
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C(C(=O)N2CCOCC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H19NO4/c1-18-14(17)12-10-3-2-9(8-10)11(12)13(16)15-4-6-19-7-5-15/h2-3,9-12H,4-8H2,1H3/t9-,10+,11?,12?/m1/s1
InChIKeyBIJWEPDNUCVRDU-QKEWWQLBSA-N
XLogP0.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18665367) is methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C(C(=O)N2CCOCC2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BIJWEPDNUCVRDU-QKEWWQLBSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-14(17)12-10-3-2-9(8-10)11(12)13(16)15-4-6-19-7-5-15/h2-3,9-12H,4-8H2,1H3/t9-,10+,11?,12?/m1/s1.
What are the key properties of methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18665367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).