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

C18H19N2O5- — CID 18557845

IUPAC(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H20N2O5/c21-16(13-2-1-9-25-13)19-5-7-20(8-6-19)17(22)14-11-3-4-12(10-11)15(14)18(23)24/h1-4,9,11-12,14-15H,5-8,10H2,(H,23,24)/p-1/t11-,12-,14-,15+/m1/s1
InChIKeyCVFJKTXJTUYOLX-GBOPCIDUSA-M
MW343.36 g/mol
LogP-0.25
Rot. Bonds3

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

(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18557845) has the molecular formula C18H19N2O5- and a molecular weight of 343.36 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18557845
Molecular FormulaC18H19N2O5-
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H20N2O5/c21-16(13-2-1-9-25-13)19-5-7-20(8-6-19)17(22)14-11-3-4-12(10-11)15(14)18(23)24/h1-4,9,11-12,14-15H,5-8,10H2,(H,23,24)/p-1/t11-,12-,14-,15+/m1/s1
InChIKeyCVFJKTXJTUYOLX-GBOPCIDUSA-M
XLogP-0.25
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 113005207
(1R,3R,6R,7R,9S)-9-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 23605804
2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 109131470
azepan-1-yl(furan-2-yl)methanone
CID 5200992
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557663
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785
1-[1-(furan-2-carbonyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 45341263
[4-(furan-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 95967610
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
(1R,2S,3S,4S)-3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922505
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18557845) is (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CVFJKTXJTUYOLX-GBOPCIDUSA-M. The full InChI is InChI=1S/C18H20N2O5/c21-16(13-2-1-9-25-13)19-5-7-20(8-6-19)17(22)14-11-3-4-12(10-11)15(14)18(23)24/h1-4,9,11-12,14-15H,5-8,10H2,(H,23,24)/p-1/t11-,12-,14-,15+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 343.36 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18557845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).