(2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid

C19H30F3NO5 — CID 10949607

IUPAC(2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
SMILESO=CN(OC1CCCCO1)[C@@H](CCC(F)(F)F)[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C19H30F3NO5/c20-19(21,22)10-9-16(23(13-24)28-17-8-4-5-11-27-17)15(18(25)26)12-14-6-2-1-3-7-14/h13-17H,1-12H2,(H,25,26)/t15-,16+,17?/m1/s1
InChIKeyBDDZNXDFQSMFPL-GARXDOFDSA-N
MW409.45 g/mol
LogP4.29
Rot. Bonds10

About (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid

(2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid (PubChem CID 10949607) has the molecular formula C19H30F3NO5 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
PubChem CID10949607
Molecular FormulaC19H30F3NO5
Molecular Weight409.45 g/mol
Exact Mass409.21
IUPAC Name(2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid
SMILESO=CN(OC1CCCCO1)[C@@H](CCC(F)(F)F)[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C19H30F3NO5/c20-19(21,22)10-9-16(23(13-24)28-17-8-4-5-11-27-17)15(18(25)26)12-14-6-2-1-3-7-14/h13-17H,1-12H2,(H,25,26)/t15-,16+,17?/m1/s1
InChIKeyBDDZNXDFQSMFPL-GARXDOFDSA-N
XLogP4.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The IUPAC name of (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid (CID 10949607) is (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid.
What is the SMILES notation for (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The canonical SMILES for (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid is O=CN(OC1CCCCO1)[C@@H](CCC(F)(F)F)[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
The InChIKey is BDDZNXDFQSMFPL-GARXDOFDSA-N. The full InChI is InChI=1S/C19H30F3NO5/c20-19(21,22)10-9-16(23(13-24)28-17-8-4-5-11-27-17)15(18(25)26)12-14-6-2-1-3-7-14/h13-17H,1-12H2,(H,25,26)/t15-,16+,17?/m1/s1.
What are the key properties of (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid?
(2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid has a molecular weight of 409.45 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(cyclohexylmethyl)-6,6,6-trifluoro-3-[formyl(oxan-2-yloxy)amino]hexanoic acid is sourced from PubChem (CID 10949607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).