tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate

C29H40ClN3O5 — CID 122623402

IUPACtert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40ClN3O5/c1-5-37-26(19-27(34)31-36)25(18-21-8-12-24(30)13-9-21)23-10-6-22(7-11-23)20-32-14-16-33(17-15-32)28(35)38-29(2,3)4/h6-13,25-26,36H,5,14-20H2,1-4H3,(H,31,34)/t25-,26-/m1/s1
InChIKeyQTVDOUYAKPDWQN-CLJLJLNGSA-N
MW546.11 g/mol
LogP5.02
Rot. Bonds10

About tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122623402) has the molecular formula C29H40ClN3O5 and a molecular weight of 546.11 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID122623402
Molecular FormulaC29H40ClN3O5
Molecular Weight546.11 g/mol
Exact Mass545.27
IUPAC Nametert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H40ClN3O5/c1-5-37-26(19-27(34)31-36)25(18-21-8-12-24(30)13-9-21)23-10-6-22(7-11-23)20-32-14-16-33(17-15-32)28(35)38-29(2,3)4/h6-13,25-26,36H,5,14-20H2,1-4H3,(H,31,34)/t25-,26-/m1/s1
InChIKeyQTVDOUYAKPDWQN-CLJLJLNGSA-N
XLogP5.02
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-3-ethoxy-N-hydroxy-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]pentanamide
CID 163539711
(4R)-5-(4-chlorophenyl)-N-hydroxy-3-methoxy-4-[4-(morpholine-4-carbonyl)phenyl]pentanamide
CID 145170986
tert-butyl 4-[3-(4-chlorophenyl)-2-hydroxypropanoyl]piperazine-1-carboxylate
CID 118165563
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-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540077
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
CID 71072832
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038595
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate (CID 122623402) is tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate is CCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QTVDOUYAKPDWQN-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H40ClN3O5/c1-5-37-26(19-27(34)31-36)25(18-21-8-12-24(30)13-9-21)23-10-6-22(7-11-23)20-32-14-16-33(17-15-32)28(35)38-29(2,3)4/h6-13,25-26,36H,5,14-20H2,1-4H3,(H,31,34)/t25-,26-/m1/s1.
What are the key properties of tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 546.11 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2R,3R)-1-(4-chlorophenyl)-3-ethoxy-5-(hydroxyamino)-5-oxopentan-2-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122623402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).