[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate

C16H18F3N5O5 — CID 10024961

IUPAC[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate
SMILESC[C@H](c1ccccc1)N(C[C@@H]1CC[C@@H](N=[N+]=[N-])C(O[N+](=O)[O-])O1)C(=O)C(F)(F)F
InChIInChI=1S/C16H18F3N5O5/c1-10(11-5-3-2-4-6-11)23(15(25)16(17,18)19)9-12-7-8-13(21-22-20)14(28-12)29-24(26)27/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13-,14?/m1/s1
InChIKeyDVPBGVNYYJGQLD-SYJMQEPRSA-N
MW417.34 g/mol
LogP3.53
Rot. Bonds7

About [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate

[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate (PubChem CID 10024961) has the molecular formula C16H18F3N5O5 and a molecular weight of 417.34 g/mol. Its IUPAC name is [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate.

Molecular Properties

Compound Name[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate
PubChem CID10024961
Molecular FormulaC16H18F3N5O5
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate
SMILESC[C@H](c1ccccc1)N(C[C@@H]1CC[C@@H](N=[N+]=[N-])C(O[N+](=O)[O-])O1)C(=O)C(F)(F)F
InChIInChI=1S/C16H18F3N5O5/c1-10(11-5-3-2-4-6-11)23(15(25)16(17,18)19)9-12-7-8-13(21-22-20)14(28-12)29-24(26)27/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13-,14?/m1/s1
InChIKeyDVPBGVNYYJGQLD-SYJMQEPRSA-N
XLogP3.53
TPSA130.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
tert-butyl N-[(2S,3R,6S)-2-methoxy-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
CID 9981695
tert-butyl N-[(2R,3S,6R)-2-methoxy-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-3-yl]carbamate
CID 10072950
N-[[(2R,5S,6R)-5-amino-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 10247937
2,2,2-trifluoro-N-[[(2S,5Z,6R)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
CID 10248814
[(3S,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate
CID 10341891
N-[[(2R,5S,6R)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
CID 10362704
2,2,2-trifluoro-N-[[(2R,5S,6R)-5-(hydroxyamino)-6-methoxyoxan-2-yl]methyl]-N-[(1S)-1-phenylethyl]acetamide
CID 10474644
N-[[(2S,5S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 10475223

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate?
The IUPAC name of [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate (CID 10024961) is [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate.
What is the SMILES notation for [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate?
The canonical SMILES for [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate is C[C@H](c1ccccc1)N(C[C@@H]1CC[C@@H](N=[N+]=[N-])C(O[N+](=O)[O-])O1)C(=O)C(F)(F)F.
What is the InChIKey of [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate?
The InChIKey is DVPBGVNYYJGQLD-SYJMQEPRSA-N. The full InChI is InChI=1S/C16H18F3N5O5/c1-10(11-5-3-2-4-6-11)23(15(25)16(17,18)19)9-12-7-8-13(21-22-20)14(28-12)29-24(26)27/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13-,14?/m1/s1.
What are the key properties of [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate?
[(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate has a molecular weight of 417.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3-azido-6-[[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]oxan-2-yl] nitrate is sourced from PubChem (CID 10024961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).