tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate

C23H33N3O5 — CID 177055938

IUPACtert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCC(=O)/C(=C\O)c1ccc(CNC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O5/c1-5-20(28)19(16-27)18-8-6-17(7-9-18)14-24-21(29)15-25-10-12-26(13-11-25)22(30)31-23(2,3)4/h6-9,16,27H,5,10-15H2,1-4H3,(H,24,29)/b19-16-
InChIKeyPHHOILONCJKQGH-MNDPQUGUSA-N
MW431.53 g/mol
LogP2.73
Rot. Bonds7

About tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 177055938) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID177055938
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nametert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCC(=O)/C(=C\O)c1ccc(CNC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O5/c1-5-20(28)19(16-27)18-8-6-17(7-9-18)14-24-21(29)15-25-10-12-26(13-11-25)22(30)31-23(2,3)4/h6-9,16,27H,5,10-15H2,1-4H3,(H,24,29)/b19-16-
InChIKeyPHHOILONCJKQGH-MNDPQUGUSA-N
XLogP2.73
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 177056390
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CID 34196458
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate
CID 169084447
methyl 4-[[[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]benzoate
CID 18280729
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
CID 166607119
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
2-(4-acetylpiperazin-1-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32808855
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 177055938) is tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate is CCC(=O)/C(=C\O)c1ccc(CNC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is PHHOILONCJKQGH-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-5-20(28)19(16-27)18-8-6-17(7-9-18)14-24-21(29)15-25-10-12-26(13-11-25)22(30)31-23(2,3)4/h6-9,16,27H,5,10-15H2,1-4H3,(H,24,29)/b19-16-.
What are the key properties of tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 177055938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).