tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate

C24H40F3NO4Si — CID 11071025

IUPACtert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H40F3NO4Si/c1-22(2,3)32-21(29)28-20(17-31-33(7,8)23(4,5)6)14-19(24(25,26)27)16-30-15-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyJTTAJCFOYKKRKF-VQTJNVASSA-N
MW491.67 g/mol
LogP6.69
Rot. Bonds10

About tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate

tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate (PubChem CID 11071025) has the molecular formula C24H40F3NO4Si and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate
PubChem CID11071025
Molecular FormulaC24H40F3NO4Si
Molecular Weight491.67 g/mol
Exact Mass491.27
IUPAC Nametert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C24H40F3NO4Si/c1-22(2,3)32-21(29)28-20(17-31-33(7,8)23(4,5)6)14-19(24(25,26)27)16-30-15-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3,(H,28,29)/t19-,20+/m0/s1
InChIKeyJTTAJCFOYKKRKF-VQTJNVASSA-N
XLogP6.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 44373569
tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate
CID 11002115
(2R,3R)-4-(Benzyloxy)-3-(Boc-amino)-1,1,1-trifluorobutan-2-ol
CID 11035466
Ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 10836328
benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 71762392
benzyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 71762393
benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10526313
tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-phenylpropan-2-yl]carbamate
CID 58420082
benzyl N-[2-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]carbamate
CID 401740
tert-butyl N-[(2R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate
CID 11123826
tert-butyl N-[(2R)-5,5,5-trifluoro-1-hydroxy-4-(phenylmethoxymethyl)pentan-2-yl]carbamate
CID 11132584
[4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silyl]phenyl]methyl N-propan-2-ylcarbamate
CID 12099411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate (CID 11071025) is tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](COCc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate?
The InChIKey is JTTAJCFOYKKRKF-VQTJNVASSA-N. The full InChI is InChI=1S/C24H40F3NO4Si/c1-22(2,3)32-21(29)28-20(17-31-33(7,8)23(4,5)6)14-19(24(25,26)27)16-30-15-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3,(H,28,29)/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate?
tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate is sourced from PubChem (CID 11071025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).