(2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid

C19H29FN2O4 — CID 163333855

IUPAC(2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
SMILESCC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(c3ccncc3F)CC2)O1.O=CO
InChIInChI=1S/C18H27FN2O2.CH2O2/c1-17(2,3)16-10-13(22)11-18(23-16)5-8-21(9-6-18)15-4-7-20-12-14(15)19;2-1-3/h4,7,12-13,16,22H,5-6,8-11H2,1-3H3;1H,(H,2,3)/t13-,16-;/m1./s1
InChIKeyQAACIAOOWGYMPJ-OALZAMAHSA-N
MW368.45 g/mol
LogP2.85
Rot. Bonds1

About (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid

(2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid (PubChem CID 163333855) has the molecular formula C19H29FN2O4 and a molecular weight of 368.45 g/mol. Its IUPAC name is (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid.

Molecular Properties

Compound Name(2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
PubChem CID163333855
Molecular FormulaC19H29FN2O4
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Name(2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid
SMILESCC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(c3ccncc3F)CC2)O1.O=CO
InChIInChI=1S/C18H27FN2O2.CH2O2/c1-17(2,3)16-10-13(22)11-18(23-16)5-8-21(9-6-18)15-4-7-20-12-14(15)19;2-1-3/h4,7,12-13,16,22H,5-6,8-11H2,1-3H3;1H,(H,2,3)/t13-,16-;/m1./s1
InChIKeyQAACIAOOWGYMPJ-OALZAMAHSA-N
XLogP2.85
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The IUPAC name of (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid (CID 163333855) is (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid.
What is the SMILES notation for (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The canonical SMILES for (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid is CC(C)(C)[C@H]1C[C@@H](O)CC2(CCN(c3ccncc3F)CC2)O1.O=CO.
What is the InChIKey of (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
The InChIKey is QAACIAOOWGYMPJ-OALZAMAHSA-N. The full InChI is InChI=1S/C18H27FN2O2.CH2O2/c1-17(2,3)16-10-13(22)11-18(23-16)5-8-21(9-6-18)15-4-7-20-12-14(15)19;2-1-3/h4,7,12-13,16,22H,5-6,8-11H2,1-3H3;1H,(H,2,3)/t13-,16-;/m1./s1.
What are the key properties of (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid?
(2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid has a molecular weight of 368.45 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-tert-butyl-9-(3-fluoro-4-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol;formic acid is sourced from PubChem (CID 163333855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).