tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate

C19H25F3N2O4 — CID 76534508

IUPACtert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O4/c1-18(2,3)28-16(25)15-10-9-14(11-24(15)17(26)19(20,21)22)23-27-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3
InChIKeyYSAXNPUTRAKHKF-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate

tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate (PubChem CID 76534508) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
PubChem CID76534508
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Nametert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O4/c1-18(2,3)28-16(25)15-10-9-14(11-24(15)17(26)19(20,21)22)23-27-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3
InChIKeyYSAXNPUTRAKHKF-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217278
(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 118084573
1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
CID 131749608
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 76534506
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
CID 122436930
(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 122530215
tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
CID 118084529
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
CID 131733976
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate (CID 76534508) is tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate is CC(C)(C)OC(=O)C1CCC(NOCc2ccccc2)CN1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
The InChIKey is YSAXNPUTRAKHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-18(2,3)28-16(25)15-10-9-14(11-24(15)17(26)19(20,21)22)23-27-12-13-7-5-4-6-8-13/h4-8,14-15,23H,9-12H2,1-3H3.
What are the key properties of tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate?
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 76534508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).