[(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate

C28H41FN2O3Si — CID 91536914

IUPAC[(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate
SMILESCC(C)(C)[Si](C)(C)OCCN1CC[C@H](OC(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H](F)C1
InChIInChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)33-19-18-30-17-16-26(25(29)22-30)34-27(32)31(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24/h6-15,25-26H,16-22H2,1-5H3/t25-,26-/m0/s1
InChIKeyYIEQPQPLGAXAPY-UIOOFZCWSA-N
MW500.73 g/mol
LogP6.26
Rot. Bonds9

About [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate

[(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate (PubChem CID 91536914) has the molecular formula C28H41FN2O3Si and a molecular weight of 500.73 g/mol. Its IUPAC name is [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate
PubChem CID91536914
Molecular FormulaC28H41FN2O3Si
Molecular Weight500.73 g/mol
Exact Mass500.29
IUPAC Name[(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate
SMILESCC(C)(C)[Si](C)(C)OCCN1CC[C@H](OC(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H](F)C1
InChIInChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)33-19-18-30-17-16-26(25(29)22-30)34-27(32)31(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24/h6-15,25-26H,16-22H2,1-5H3/t25-,26-/m0/s1
InChIKeyYIEQPQPLGAXAPY-UIOOFZCWSA-N
XLogP6.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate with MolForge

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Related Compounds

(6S)-6-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24752753
(1,4-dibenzylpiperazin-2-yl)methyl N,N-diethylcarbamate
CID 11741417
(6S)-6-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24750611
(6S)-6-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24750612
4-[[benzyl-[[(6S)-3-methyl-2-oxo-1,3-oxazinan-6-yl]methyl]amino]methyl]benzonitrile
CID 44410110
(6S)-6-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-3-methyl-1,3-oxazinan-2-one
CID 44410152
(6S)-6-[[benzyl-[(2,4-difluorophenyl)methyl]amino]methyl]-3-methyl-1,3-oxazinan-2-one
CID 44410153
(6S)-6-[[benzyl-[(2,6-difluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 44410371
(6S)-6-[[benzyl-[(3,5-difluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 44410375
4-[[benzyl-[[(6S)-3-ethyl-2-oxo-1,3-oxazinan-6-yl]methyl]amino]methyl]benzonitrile
CID 44410397
(1-benzylpiperidin-3-yl) N-ethyl-N-methylcarbamate
CID 162664606
(1-benzylpiperidin-4-yl) N-ethyl-N-methylcarbamate
CID 162675897

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate?
The IUPAC name of [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate (CID 91536914) is [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate.
What is the SMILES notation for [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate?
The canonical SMILES for [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate is CC(C)(C)[Si](C)(C)OCCN1CC[C@H](OC(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H](F)C1.
What is the InChIKey of [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate?
The InChIKey is YIEQPQPLGAXAPY-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)33-19-18-30-17-16-26(25(29)22-30)34-27(32)31(20-23-12-8-6-9-13-23)21-24-14-10-7-11-15-24/h6-15,25-26H,16-22H2,1-5H3/t25-,26-/m0/s1.
What are the key properties of [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate?
[(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate has a molecular weight of 500.73 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl] N,N-dibenzylcarbamate is sourced from PubChem (CID 91536914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).