(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H22N2O4 — CID 98266915

IUPAC(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C18H22N2O4/c21-17(15-13-6-7-14(24-13)16(15)18(22)23)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H,22,23)/t13-,14-,15-,16-/m0/s1
InChIKeyVQJTVMMIYKOCSX-VGWMRTNUSA-N
MW330.38 g/mol
LogP1.21
Rot. Bonds3

About (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98266915) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98266915
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C18H22N2O4/c21-17(15-13-6-7-14(24-13)16(15)18(22)23)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H,22,23)/t13-,14-,15-,16-/m0/s1
InChIKeyVQJTVMMIYKOCSX-VGWMRTNUSA-N
XLogP1.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1R,2S,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
(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
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835
(1S,2R,3S,4S)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98267170
(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51400612
(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135485
(1R,2S,3R,4S)-3-(1,3-dihydroisoindole-2-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 177378822
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98266915) is (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VQJTVMMIYKOCSX-VGWMRTNUSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-17(15-13-6-7-14(24-13)16(15)18(22)23)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-5,13-16H,6-11H2,(H,22,23)/t13-,14-,15-,16-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98266915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).