tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate

C21H34N4O5 — CID 118084529

IUPACtert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
SMILESCN1C[C@H](NOCc2ccccc2)CC[C@H]1C(=O)NOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O5/c1-21(2,3)30-20(27)22-12-13-28-24-19(26)18-11-10-17(14-25(18)4)23-29-15-16-8-6-5-7-9-16/h5-9,17-18,23H,10-15H2,1-4H3,(H,22,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyUVNBLUIYVOWLAZ-MSOLQXFVSA-N
MW422.53 g/mol
LogP1.74
Rot. Bonds9

About tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate

tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate (PubChem CID 118084529) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
PubChem CID118084529
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Nametert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
SMILESCN1C[C@H](NOCc2ccccc2)CC[C@H]1C(=O)NOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O5/c1-21(2,3)30-20(27)22-12-13-28-24-19(26)18-11-10-17(14-25(18)4)23-29-15-16-8-6-5-7-9-16/h5-9,17-18,23H,10-15H2,1-4H3,(H,22,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyUVNBLUIYVOWLAZ-MSOLQXFVSA-N
XLogP1.74
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
CID 131733976
(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 118084573
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate (CID 118084529) is tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate is CN1C[C@H](NOCc2ccccc2)CC[C@H]1C(=O)NOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate?
The InChIKey is UVNBLUIYVOWLAZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H34N4O5/c1-21(2,3)30-20(27)22-12-13-28-24-19(26)18-11-10-17(14-25(18)4)23-29-15-16-8-6-5-7-9-16/h5-9,17-18,23H,10-15H2,1-4H3,(H,22,27)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate?
tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate is sourced from PubChem (CID 118084529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).