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

C19H24N2O5 — CID 98368835

IUPAC(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)CC2)cc1
InChIInChI=1S/C19H24N2O5/c1-25-13-4-2-12(3-5-13)20-8-10-21(11-9-20)18(22)16-14-6-7-15(26-14)17(16)19(23)24/h2-5,14-17H,6-11H2,1H3,(H,23,24)/t14-,15-,16+,17-/m0/s1
InChIKeyHHRGLDRSVWUKKB-NXOAAHMSSA-N
MW360.41 g/mol
LogP1.22
Rot. Bonds4

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

(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98368835) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98368835
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)CC2)cc1
InChIInChI=1S/C19H24N2O5/c1-25-13-4-2-12(3-5-13)20-8-10-21(11-9-20)18(22)16-14-6-7-15(26-14)17(16)19(23)24/h2-5,14-17H,6-11H2,1H3,(H,23,24)/t14-,15-,16+,17-/m0/s1
InChIKeyHHRGLDRSVWUKKB-NXOAAHMSSA-N
XLogP1.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
(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,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
(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,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557523
(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11865349
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952
[4-(4-methoxyphenyl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 110856431
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 98368835) is (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc(N2CCN(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@@H]3O4)CC2)cc1.
What is the InChIKey of (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HHRGLDRSVWUKKB-NXOAAHMSSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-25-13-4-2-12(3-5-13)20-8-10-21(11-9-20)18(22)16-14-6-7-15(26-14)17(16)19(23)24/h2-5,14-17H,6-11H2,1H3,(H,23,24)/t14-,15-,16+,17-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98368835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).