4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt

C27H31KN3O5 — CID 67049462

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)O)nc3)cc2)CC1.[K]
InChIInChI=1S/C27H31N3O5.K/c1-27(2,3)35-26(34)30-16-14-29(15-17-30)19-21-4-8-22(9-5-21)24(31)12-7-20-6-10-23(28-18-20)11-13-25(32)33;/h4-13,18H,14-17,19H2,1-3H3,(H,32,33);/b12-7+,13-11+;
InChIKeyHKEHZTHQTSPLJQ-UDOXVSLPSA-N
MW516.66 g/mol
LogP3.75
Rot. Bonds7

About 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt

4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt (PubChem CID 67049462) has the molecular formula C27H31KN3O5 and a molecular weight of 516.66 g/mol.

Molecular Properties

Compound Name4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt
PubChem CID67049462
Molecular FormulaC27H31KN3O5
Molecular Weight516.66 g/mol
Exact Mass516.19
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)O)nc3)cc2)CC1.[K]
InChIInChI=1S/C27H31N3O5.K/c1-27(2,3)35-26(34)30-16-14-29(15-17-30)19-21-4-8-22(9-5-21)24(31)12-7-20-6-10-23(28-18-20)11-13-25(32)33;/h4-13,18H,14-17,19H2,1-3H3,(H,32,33);/b12-7+,13-11+;
InChIKeyHKEHZTHQTSPLJQ-UDOXVSLPSA-N
XLogP3.75
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 44817761
(E)-3-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67049516
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
(E)-3-[4-[(E)-3-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756557
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168533775
3-[6-[[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68964969

Frequently Asked Questions

What is the IUPAC name of 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt?
The IUPAC name of 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt (CID 67049462) is not available.
What is the SMILES notation for 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt?
The canonical SMILES for 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)O)nc3)cc2)CC1.[K].
What is the InChIKey of 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt?
The InChIKey is HKEHZTHQTSPLJQ-UDOXVSLPSA-N. The full InChI is InChI=1S/C27H31N3O5.K/c1-27(2,3)35-26(34)30-16-14-29(15-17-30)19-21-4-8-22(9-5-21)24(31)12-7-20-6-10-23(28-18-20)11-13-25(32)33;/h4-13,18H,14-17,19H2,1-3H3,(H,32,33);/b12-7+,13-11+;.
What are the key properties of 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt?
4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt has a molecular weight of 516.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-{(e)-3-[6-((e)-2-Carboxy-vinyl)-pyridin-3-yl]-acryloyl}-benzyl)-piperazine-1-carboxylic acid tert-butyl ester potassium salt is sourced from PubChem (CID 67049462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).