tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate

C22H31F3N2O5 — CID 10072950

IUPACtert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
SMILESCO[C@@H]1O[C@@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31F3N2O5/c1-14(15-9-7-6-8-10-15)27(19(28)22(23,24)25)13-16-11-12-17(18(30-5)31-16)26-20(29)32-21(2,3)4/h6-10,14,16-18H,11-13H2,1-5H3,(H,26,29)/t14-,16+,17-,18+/m0/s1
InChIKeyNHTXETYSETTYIS-XOYOTBSWSA-N
MW460.49 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate

tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate (PubChem CID 10072950) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
PubChem CID10072950
Molecular FormulaC22H31F3N2O5
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC Nametert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
SMILESCO[C@@H]1O[C@@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31F3N2O5/c1-14(15-9-7-6-8-10-15)27(19(28)22(23,24)25)13-16-11-12-17(18(30-5)31-16)26-20(29)32-21(2,3)4/h6-10,14,16-18H,11-13H2,1-5H3,(H,26,29)/t14-,16+,17-,18+/m0/s1
InChIKeyNHTXETYSETTYIS-XOYOTBSWSA-N
XLogP4.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[[(2S,5E,6S)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 134886075
2,2,2-trifluoro-N-[[(2S,5R,6S)-5-(hydroxyamino)-6-methoxyoxan-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 134886158
N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 134886159
N-[[(2S,5R,6S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 9977420
N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 57202441
{(2S)-4-[1-(3,4-Difluoro-phenyl)-ethyl]-morpholin-2-ylmethyl}-carbamic acid tert-butyl ester
CID 57940565
N-[(3S,4S,5R)-1-benzyl-4-fluoro-5-(methoxymethoxy)piperidin-3-yl]acetamide
CID 118287479
2,2,2-trifluoro-N-[3-(oxan-2-yloxy)-1-phenyl-2-prop-2-enoxypropyl]acetamide
CID 121416204
tert-butyl N-[(2S,3R,6S)-2-methoxy-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
CID 9981695
benzyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
CID 9983201
[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate
CID 10024961
N-[[(2R,5S,6R)-5-amino-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 10247937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate (CID 10072950) is tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate is CO[C@@H]1O[C@@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate?
The InChIKey is NHTXETYSETTYIS-XOYOTBSWSA-N. The full InChI is InChI=1S/C22H31F3N2O5/c1-14(15-9-7-6-8-10-15)27(19(28)22(23,24)25)13-16-11-12-17(18(30-5)31-16)26-20(29)32-21(2,3)4/h6-10,14,16-18H,11-13H2,1-5H3,(H,26,29)/t14-,16+,17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate?
tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate has a molecular weight of 460.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 10072950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).