(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid

C16H19ClFN3O3 — CID 118374651

IUPAC(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid
SMILESC[C@@H]1CC([C@H](c2ccc(Cl)c(F)c2)[C@H](N=[N+]=[N-])C(=O)O)C[C@H](C)O1
InChIInChI=1S/C16H19ClFN3O3/c1-8-5-11(6-9(2)24-8)14(15(16(22)23)20-21-19)10-3-4-12(17)13(18)7-10/h3-4,7-9,11,14-15H,5-6H2,1-2H3,(H,22,23)/t8-,9+,11?,14-,15-/m0/s1
InChIKeyZXCBAVWTUZGEEY-DCMVCLDMSA-N
MW355.80 g/mol
LogP4.53
Rot. Bonds5

About (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid

(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid (PubChem CID 118374651) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid
PubChem CID118374651
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid
SMILESC[C@@H]1CC([C@H](c2ccc(Cl)c(F)c2)[C@H](N=[N+]=[N-])C(=O)O)C[C@H](C)O1
InChIInChI=1S/C16H19ClFN3O3/c1-8-5-11(6-9(2)24-8)14(15(16(22)23)20-21-19)10-3-4-12(17)13(18)7-10/h3-4,7-9,11,14-15H,5-6H2,1-2H3,(H,22,23)/t8-,9+,11?,14-,15-/m0/s1
InChIKeyZXCBAVWTUZGEEY-DCMVCLDMSA-N
XLogP4.53
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid?
The IUPAC name of (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid (CID 118374651) is (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid.
What is the SMILES notation for (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid?
The canonical SMILES for (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid is C[C@@H]1CC([C@H](c2ccc(Cl)c(F)c2)[C@H](N=[N+]=[N-])C(=O)O)C[C@H](C)O1.
What is the InChIKey of (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid?
The InChIKey is ZXCBAVWTUZGEEY-DCMVCLDMSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c1-8-5-11(6-9(2)24-8)14(15(16(22)23)20-21-19)10-3-4-12(17)13(18)7-10/h3-4,7-9,11,14-15H,5-6H2,1-2H3,(H,22,23)/t8-,9+,11?,14-,15-/m0/s1.
What are the key properties of (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid?
(2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid has a molecular weight of 355.80 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azido-3-(4-chloro-3-fluorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]propanoic acid is sourced from PubChem (CID 118374651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).