tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate

C22H31F2N3O5 — CID 123347746

IUPACtert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C=O)CCC(O)C(=O)NCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H31F2N3O5/c1-22(2,3)32-21(31)26-7-4-18(5-8-26)27(14-28)9-6-19(29)20(30)25-13-15-10-16(23)12-17(24)11-15/h10-12,14,18-19,29H,4-9,13H2,1-3H3,(H,25,30)
InChIKeyCLOWWIXRQHRRLH-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.19
Rot. Bonds8

About tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate (PubChem CID 123347746) has the molecular formula C22H31F2N3O5 and a molecular weight of 455.50 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate
PubChem CID123347746
Molecular FormulaC22H31F2N3O5
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC Nametert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C=O)CCC(O)C(=O)NCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C22H31F2N3O5/c1-22(2,3)32-21(31)26-7-4-18(5-8-26)27(14-28)9-6-19(29)20(30)25-13-15-10-16(23)12-17(24)11-15/h10-12,14,18-19,29H,4-9,13H2,1-3H3,(H,25,30)
InChIKeyCLOWWIXRQHRRLH-UHFFFAOYSA-N
XLogP2.19
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate
CID 104879100
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 3-[(2S)-3-(3-ethenyl-5-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176775108
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate (CID 123347746) is tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C=O)CCC(O)C(=O)NCc2cc(F)cc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate?
The InChIKey is CLOWWIXRQHRRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O5/c1-22(2,3)32-21(31)26-7-4-18(5-8-26)27(14-28)9-6-19(29)20(30)25-13-15-10-16(23)12-17(24)11-15/h10-12,14,18-19,29H,4-9,13H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate has a molecular weight of 455.50 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(3,5-difluorophenyl)methylamino]-3-hydroxy-4-oxobutyl]-formylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123347746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).