tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate

C33H39N3O7 — CID 175761234

IUPACtert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(OC[C@H](ON)C(=O)OC(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C33H39N3O7/c1-33(2,3)42-32(39)36-20-18-26(19-21-36)35-30(37)25-14-16-27(17-15-25)40-22-28(43-34)31(38)41-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,26,28-29H,18-22,34H2,1-3H3,(H,35,37)/t28-/m0/s1
InChIKeyLMUAZRPULRQXJL-NDEPHWFRSA-N
MW589.69 g/mol
LogP4.79
Rot. Bonds10

About tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 175761234) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate
PubChem CID175761234
Molecular FormulaC33H39N3O7
Molecular Weight589.69 g/mol
Exact Mass589.28
IUPAC Nametert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(OC[C@H](ON)C(=O)OC(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C33H39N3O7/c1-33(2,3)42-32(39)36-20-18-26(19-21-36)35-30(37)25-14-16-27(17-15-25)40-22-28(43-34)31(38)41-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,26,28-29H,18-22,34H2,1-3H3,(H,35,37)/t28-/m0/s1
InChIKeyLMUAZRPULRQXJL-NDEPHWFRSA-N
XLogP4.79
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
2-methylpropyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559390
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate (CID 175761234) is tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(OC[C@H](ON)C(=O)OC(c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is LMUAZRPULRQXJL-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-33(2,3)42-32(39)36-20-18-26(19-21-36)35-30(37)25-14-16-27(17-15-25)40-22-28(43-34)31(38)41-29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,26,28-29H,18-22,34H2,1-3H3,(H,35,37)/t28-/m0/s1.
What are the key properties of tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2S)-2-aminooxy-3-benzhydryloxy-3-oxopropoxy]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175761234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).