(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H17N2O5- — CID 11888473

IUPAC(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESNC(=O)C1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)CC1
InChIInChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20)/p-1/t8-,9+,10-,11+/m1/s1
InChIKeyCVEQOORAHGZDBO-YTWAJWBKSA-M
MW293.30 g/mol
LogP-1.97
Rot. Bonds3

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

(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11888473) has the molecular formula C14H17N2O5- and a molecular weight of 293.30 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11888473
Molecular FormulaC14H17N2O5-
Molecular Weight293.30 g/mol
Exact Mass293.11
IUPAC Name(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESNC(=O)C1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)CC1
InChIInChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20)/p-1/t8-,9+,10-,11+/m1/s1
InChIKeyCVEQOORAHGZDBO-YTWAJWBKSA-M
XLogP-1.97
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11888473) is (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is NC(=O)C1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)CC1.
What is the InChIKey of (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CVEQOORAHGZDBO-YTWAJWBKSA-M. The full InChI is InChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20)/p-1/t8-,9+,10-,11+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 293.30 g/mol, XLogP of -1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11888473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).