(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide

C18H24F3N3O4 — CID 118084573

IUPAC(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
SMILESCCCONC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-2-10-27-23-16(25)15-9-8-14(11-24(15)17(26)18(19,20)21)22-28-12-13-6-4-3-5-7-13/h3-7,14-15,22H,2,8-12H2,1H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyDULQOHNLYIBTCR-CABCVRRESA-N
MW403.40 g/mol
LogP2.09
Rot. Bonds8

About (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide

(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide (PubChem CID 118084573) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
PubChem CID118084573
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
SMILESCCCONC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F
InChIInChI=1S/C18H24F3N3O4/c1-2-10-27-23-16(25)15-9-8-14(11-24(15)17(26)18(19,20)21)22-28-12-13-6-4-3-5-7-13/h3-7,14-15,22H,2,8-12H2,1H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyDULQOHNLYIBTCR-CABCVRRESA-N
XLogP2.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217278
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
tert-butyl N-[2-[[(2S,5R)-1-methyl-5-(phenylmethoxyamino)piperidine-2-carbonyl]amino]oxyethyl]carbamate
CID 118084529
2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
CID 131733976
(2S,5R)-2-methyl-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 122530215
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
(2S,5R)-1-(imidazole-1-carbonyl)-5-(phenylmethoxyamino)piperidine-2-carboxamide
CID 138572240
(2R,5S)-2-(hydrazinecarbonyl)-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 155234319
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The IUPAC name of (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide (CID 118084573) is (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide is CCCONC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1C(=O)C(F)(F)F.
What is the InChIKey of (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
The InChIKey is DULQOHNLYIBTCR-CABCVRRESA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-2-10-27-23-16(25)15-9-8-14(11-24(15)17(26)18(19,20)21)22-28-12-13-6-4-3-5-7-13/h3-7,14-15,22H,2,8-12H2,1H3,(H,23,25)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide?
(2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(phenylmethoxyamino)-N-propoxy-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide is sourced from PubChem (CID 118084573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).