(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H23N2O4- — CID 21311418

IUPAC(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3[C@H](C(=O)[O-])[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-26-16-4-2-3-15(12-16)21-7-9-22(10-8-21)19(23)17-13-5-6-14(11-13)18(17)20(24)25/h2-6,12-14,17-18H,7-11H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18-/m1/s1
InChIKeyKUUWFNGPAWIKMU-KJWYOANISA-M
MW355.41 g/mol
LogP0.53
Rot. Bonds4

About (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21311418) has the molecular formula C20H23N2O4- and a molecular weight of 355.41 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21311418
Molecular FormulaC20H23N2O4-
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3[C@H](C(=O)[O-])[C@@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C20H24N2O4/c1-26-16-4-2-3-15(12-16)21-7-9-22(10-8-21)19(23)17-13-5-6-14(11-13)18(17)20(24)25/h2-6,12-14,17-18H,7-11H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18-/m1/s1
InChIKeyKUUWFNGPAWIKMU-KJWYOANISA-M
XLogP0.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50904265
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306855
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557663
3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379074
(1S,2S,3S,4R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519473
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
[(1S,3S)-3-aminocyclopentyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 124691079
(1R,2S,3S,4R)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306820
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
(1R,2S,3R,4S)-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922050
(1R,2S,3S,4R)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18557523
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21311418) is (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1cccc(N2CCN(C(=O)[C@@H]3[C@H](C(=O)[O-])[C@@H]4C=C[C@@H]3C4)CC2)c1.
What is the InChIKey of (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KUUWFNGPAWIKMU-KJWYOANISA-M. The full InChI is InChI=1S/C20H24N2O4/c1-26-16-4-2-3-15(12-16)21-7-9-22(10-8-21)19(23)17-13-5-6-14(11-13)18(17)20(24)25/h2-6,12-14,17-18H,7-11H2,1H3,(H,24,25)/p-1/t13-,14-,17+,18-/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21311418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).