tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate

C19H26N2O4 — CID 155669793

IUPACtert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
SMILESCOC(=C=O)Cc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-10-8-20(9-11-21)16-7-5-6-15(12-16)13-17(14-22)24-4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyBGGRJXVZGKKAKR-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate (PubChem CID 155669793) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
PubChem CID155669793
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
SMILESCOC(=C=O)Cc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-10-8-20(9-11-21)16-7-5-6-15(12-16)13-17(14-22)24-4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyBGGRJXVZGKKAKR-UHFFFAOYSA-N
XLogP2.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
CID 67249256
tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
CID 163422104
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate (CID 155669793) is tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate is COC(=C=O)Cc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate?
The InChIKey is BGGRJXVZGKKAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-18(23)21-10-8-20(9-11-21)16-7-5-6-15(12-16)13-17(14-22)24-4/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155669793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).