tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

C26H35N3O4 — CID 11037779

IUPACtert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-19-6-10-21(11-7-19)28-14-16-29(17-15-28)24(31)23(18-20-8-12-22(30)13-9-20)27(5)25(32)33-26(2,3)4/h6-13,23,30H,14-18H2,1-5H3/t23-/m0/s1
InChIKeyQFZKCDFPJLZNEG-QHCPKHFHSA-N
MW453.58 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 11037779) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID11037779
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-19-6-10-21(11-7-19)28-14-16-29(17-15-28)24(31)23(18-20-8-12-22(30)13-9-20)27(5)25(32)33-26(2,3)4/h6-13,23,30H,14-18H2,1-5H3/t23-/m0/s1
InChIKeyQFZKCDFPJLZNEG-QHCPKHFHSA-N
XLogP3.83
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
CID 11125213
[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
CID 87887315
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone
CID 89094706
tert-butyl N-methyl-N-[1-oxo-1-(3-oxopyrazolidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 57146693
[3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 122703375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (CID 11037779) is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is Cc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is QFZKCDFPJLZNEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19-6-10-21(11-7-19)28-14-16-29(17-15-28)24(31)23(18-20-8-12-22(30)13-9-20)27(5)25(32)33-26(2,3)4/h6-13,23,30H,14-18H2,1-5H3/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 453.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 11037779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).