(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24N2O3 — CID 51012041

IUPAC(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H24N2O3/c23-19(17-15-6-7-16(12-15)18(17)20(24)25)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,15-18H,8-13H2,(H,24,25)/t15-,16+,17+,18-/m0/s1
InChIKeyHWGDPWQYIQOKHA-MLHJIOFPSA-N
MW340.42 g/mol
LogP1.85
Rot. Bonds4

About (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51012041) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51012041
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C20H24N2O3/c23-19(17-15-6-7-16(12-15)18(17)20(24)25)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,15-18H,8-13H2,(H,24,25)/t15-,16+,17+,18-/m0/s1
InChIKeyHWGDPWQYIQOKHA-MLHJIOFPSA-N
XLogP1.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922394
(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922591
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(1R,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99872547
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
(1S,2R,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720180
3-(4-benzhydrylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862936
3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379093
(1S,6S)-6-(4-benzylpiperazine-1-carbonyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149453
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3625691
(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51008772

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51012041) is (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HWGDPWQYIQOKHA-MLHJIOFPSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19(17-15-6-7-16(12-15)18(17)20(24)25)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7,15-18H,8-13H2,(H,24,25)/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51012041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).