tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate

C22H34F2N2O4 — CID 59168007

IUPACtert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate
SMILESCOCO[C@H]([C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H34F2N2O4/c1-14-7-6-8-19(26(14)21(27)30-22(2,3)4)20(29-13-28-5)18(25)11-15-9-16(23)12-17(24)10-15/h9-10,12,14,18-20H,6-8,11,13,25H2,1-5H3/t14-,18-,19+,20-/m0/s1
InChIKeyLIHLTQNZOPPTRC-GAZPGATBSA-N
MW428.52 g/mol
LogP4.00
Rot. Bonds7

About tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate (PubChem CID 59168007) has the molecular formula C22H34F2N2O4 and a molecular weight of 428.52 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate
PubChem CID59168007
Molecular FormulaC22H34F2N2O4
Molecular Weight428.52 g/mol
Exact Mass428.25
IUPAC Nametert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate
SMILESCOCO[C@H]([C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C22H34F2N2O4/c1-14-7-6-8-19(26(14)21(27)30-22(2,3)4)20(29-13-28-5)18(25)11-15-9-16(23)12-17(24)10-15/h9-10,12,14,18-20H,6-8,11,13,25H2,1-5H3/t14-,18-,19+,20-/m0/s1
InChIKeyLIHLTQNZOPPTRC-GAZPGATBSA-N
XLogP4.00
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetamide,N-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methyl-3-morpholinyl]-2-hydroxyethyl]hydrochloride salt
CID 11669598
N-[(1S,2S)-1-[(3R,5S,6R)-6-(cyclohexylmethoxy)-5-methylmorpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide;hydrochloride
CID 137648801
Acetamide,N-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methyl-3-morpholinyl]-2-hydroxyethyl]-
CID 11669599
N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 131800993
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]amino]piperidine-1-carboxylate
CID 10831835
Tert-butyl 4-[[1-(4-fluorophenyl)-2-methoxyethyl]amino]piperidine-1-carboxylate
CID 57227215
4-(4-Fluorobenzyl)-2-oxo-1-oxa-3,8-diaza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester
CID 57458012
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-hydroxybutan-2-yl]carbamate
CID 57512211
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-hydroxybutan-2-yl]carbamate
CID 57512212
tert-butyl (2R)-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]piperazine-1-carboxylate
CID 57881038
tert-butyl (2R)-4-acetyl-2-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]piperazine-1-carboxylate
CID 57881132
(R)-2-[(1S,2S)-2-Acetylamino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57938828

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate (CID 59168007) is tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate is COCO[C@H]([C@H]1CCC[C@H](C)N1C(=O)OC(C)(C)C)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is LIHLTQNZOPPTRC-GAZPGATBSA-N. The full InChI is InChI=1S/C22H34F2N2O4/c1-14-7-6-8-19(26(14)21(27)30-22(2,3)4)20(29-13-28-5)18(25)11-15-9-16(23)12-17(24)10-15/h9-10,12,14,18-20H,6-8,11,13,25H2,1-5H3/t14-,18-,19+,20-/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 428.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-[(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-(methoxymethoxy)propyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 59168007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).