tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate

C23H35N3O7 — CID 90919450

IUPACtert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)C(C)(Cc1ccc(O)cc1)NC(=O)OCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O7/c1-22(2,3)33-21(30)26-12-10-25(11-13-26)14-15-32-20(29)24-23(4,19(28)31-5)16-17-6-8-18(27)9-7-17/h6-9,27H,10-16H2,1-5H3,(H,24,29)
InChIKeyVCRNOXURRCGDJF-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.15
Rot. Bonds7

About tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate (PubChem CID 90919450) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate
PubChem CID90919450
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Nametert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)C(C)(Cc1ccc(O)cc1)NC(=O)OCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O7/c1-22(2,3)33-21(30)26-12-10-25(11-13-26)14-15-32-20(29)24-23(4,19(28)31-5)16-17-6-8-18(27)9-7-17/h6-9,27H,10-16H2,1-5H3,(H,24,29)
InChIKeyVCRNOXURRCGDJF-UHFFFAOYSA-N
XLogP2.15
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
CID 113357996
tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 68612774
(2S)-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725114
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate (CID 90919450) is tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate is COC(=O)C(C)(Cc1ccc(O)cc1)NC(=O)OCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?
The InChIKey is VCRNOXURRCGDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-22(2,3)33-21(30)26-12-10-25(11-13-26)14-15-32-20(29)24-23(4,19(28)31-5)16-17-6-8-18(27)9-7-17/h6-9,27H,10-16H2,1-5H3,(H,24,29).
What are the key properties of tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-(4-hydroxyphenyl)-1-methoxy-2-methyl-1-oxopropan-2-yl]carbamoyloxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 90919450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).