(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C18H20FN2O4- — CID 11865349

IUPAC(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H21FN2O4/c19-11-1-3-12(4-2-11)20-7-9-21(10-8-20)17(22)15-13-5-6-14(25-13)16(15)18(23)24/h1-4,13-16H,5-10H2,(H,23,24)/p-1/t13-,14+,15+,16+/m1/s1
InChIKeyGYSZDHKATPXQEB-UGUYLWEFSA-M
MW347.37 g/mol
LogP0.02
Rot. Bonds3

About (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11865349) has the molecular formula C18H20FN2O4- and a molecular weight of 347.37 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11865349
Molecular FormulaC18H20FN2O4-
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H21FN2O4/c19-11-1-3-12(4-2-11)20-7-9-21(10-8-20)17(22)15-13-5-6-14(25-13)16(15)18(23)24/h1-4,13-16H,5-10H2,(H,23,24)/p-1/t13-,14+,15+,16+/m1/s1
InChIKeyGYSZDHKATPXQEB-UGUYLWEFSA-M
XLogP0.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 7045423
(1S,2R,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11879929
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579431
(1S,2R,3R,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98124028
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
(1R,2S,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4739648
[4-(4-fluorophenyl)piperazin-1-yl]-(1-phenylpiperidin-4-yl)methanone
CID 17152277
(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58520546

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 11865349) is (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@@H]1[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GYSZDHKATPXQEB-UGUYLWEFSA-M. The full InChI is InChI=1S/C18H21FN2O4/c19-11-1-3-12(4-2-11)20-7-9-21(10-8-20)17(22)15-13-5-6-14(25-13)16(15)18(23)24/h1-4,13-16H,5-10H2,(H,23,24)/p-1/t13-,14+,15+,16+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11865349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).