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

C28H41FN2O3Si — CID 131739675

IUPACbenzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OCCN1CC[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H](F)C1
InChIInChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)34-19-18-30-17-16-26(25(29)21-30)31(20-23-12-8-6-9-13-23)27(32)33-22-24-14-10-7-11-15-24/h6-15,25-26H,16-22H2,1-5H3/t25-,26+/m1/s1
InChIKeySZGVHUOBIKFQOA-FTJBHMTQSA-N
MW500.73 g/mol
LogP6.26
Rot. Bonds9

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

benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 131739675) has the molecular formula C28H41FN2O3Si and a molecular weight of 500.73 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate
PubChem CID131739675
Molecular FormulaC28H41FN2O3Si
Molecular Weight500.73 g/mol
Exact Mass500.29
IUPAC Namebenzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OCCN1CC[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H](F)C1
InChIInChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)34-19-18-30-17-16-26(25(29)21-30)31(20-23-12-8-6-9-13-23)27(32)33-22-24-14-10-7-11-15-24/h6-15,25-26H,16-22H2,1-5H3/t25-,26+/m1/s1
InChIKeySZGVHUOBIKFQOA-FTJBHMTQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate (CID 131739675) is benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate is CC(C)(C)[Si](C)(C)OCCN1CC[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H](F)C1.
What is the InChIKey of benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is SZGVHUOBIKFQOA-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H41FN2O3Si/c1-28(2,3)35(4,5)34-19-18-30-17-16-26(25(29)21-30)31(20-23-12-8-6-9-13-23)27(32)33-22-24-14-10-7-11-15-24/h6-15,25-26H,16-22H2,1-5H3/t25-,26+/m1/s1.
What are the key properties of benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate?
benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate 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 benzyl N-benzyl-N-[(3R,4S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 131739675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).