(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24N2O4 — CID 124715734

IUPAC(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)CC2)cc1
InChIInChI=1S/C20H24N2O4/c1-13-2-4-14(5-3-13)12-21-8-10-22(11-9-21)19(23)17-15-6-7-16(26-15)18(17)20(24)25/h2-7,15-18H,8-12H2,1H3,(H,24,25)/t15-,16-,17-,18-/m1/s1
InChIKeyPNCDCWBGQYHWQO-BRSBDYLESA-N
MW356.42 g/mol
LogP1.29
Rot. Bonds4

About (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124715734) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124715734
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)CC2)cc1
InChIInChI=1S/C20H24N2O4/c1-13-2-4-14(5-3-13)12-21-8-10-22(11-9-21)19(23)17-15-6-7-16(26-15)18(17)20(24)25/h2-7,15-18H,8-12H2,1H3,(H,24,25)/t15-,16-,17-,18-/m1/s1
InChIKeyPNCDCWBGQYHWQO-BRSBDYLESA-N
XLogP1.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99872547
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741965
(1S,2S,3R,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921997
(1R,2S,3S,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724328
(1S,2R,3R,4R)-3-[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706371
(1R,2S,3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922394
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124715734) is (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(CN2CCN(C(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3O4)CC2)cc1.
What is the InChIKey of (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PNCDCWBGQYHWQO-BRSBDYLESA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-2-4-14(5-3-13)12-21-8-10-22(11-9-21)19(23)17-15-6-7-16(26-15)18(17)20(24)25/h2-7,15-18H,8-12H2,1H3,(H,24,25)/t15-,16-,17-,18-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124715734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).