tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate

C24H43F2N3O4 — CID 97290112

IUPACtert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@](C)(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[C@@H](F)C1
InChIInChI=1S/C24H43F2N3O4/c1-21(2,3)32-19(30)28-11-9-23(7,17(25)13-28)15-27-16-24(8)10-12-29(14-18(24)26)20(31)33-22(4,5)6/h17-18,27H,9-16H2,1-8H3/t17-,18-,23-,24+/m0/s1
InChIKeySHVNBRXOPBRFCM-BYIOMEFUSA-N
MW475.62 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 97290112) has the molecular formula C24H43F2N3O4 and a molecular weight of 475.62 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate
PubChem CID97290112
Molecular FormulaC24H43F2N3O4
Molecular Weight475.62 g/mol
Exact Mass475.32
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@](C)(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[C@@H](F)C1
InChIInChI=1S/C24H43F2N3O4/c1-21(2,3)32-19(30)28-11-9-23(7,17(25)13-28)15-27-16-24(8)10-12-29(14-18(24)26)20(31)33-22(4,5)6/h17-18,27H,9-16H2,1-8H3/t17-,18-,23-,24+/m0/s1
InChIKeySHVNBRXOPBRFCM-BYIOMEFUSA-N
XLogP4.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 15296367
tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 23435803
tert-Butyl 2,9-diazaspiro(5.5)undecane-9-carboxylate
CID 46912008
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate hydrochloride
CID 67269440
Tert-butyl 4-methyl-4-[(methylamino)methyl]piperidine-1-carboxylate
CID 131142821
Tert-butyl 4-fluoro-4-[(piperazin-1-yl)methyl]piperidine-1-carboxylate
CID 165137341
Tert-butyl 4-(aminomethyl)-4-(fluoromethyl)piperidine-1-carboxylate
CID 84803186
Tert-butyl 4-(aminomethyl)-3,3-difluoro-4-methylpiperidine-1-carboxylate
CID 73977826
Tert-butyl 4-methyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 89112849
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid
CID 90042504
tert-Butyl 7,7-difluoro-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 105526240
Tert-butyl 4-ethyl-4-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate
CID 121450322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate (CID 97290112) is tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@](C)(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is SHVNBRXOPBRFCM-BYIOMEFUSA-N. The full InChI is InChI=1S/C24H43F2N3O4/c1-21(2,3)32-19(30)28-11-9-23(7,17(25)13-28)15-27-16-24(8)10-12-29(14-18(24)26)20(31)33-22(4,5)6/h17-18,27H,9-16H2,1-8H3/t17-,18-,23-,24+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 475.62 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[[[(3R,4R)-3-fluoro-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 97290112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).