tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate

C19H24FNO4 — CID 164574093

IUPACtert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(C1)CC(Oc1ccc(C=O)c(F)c1)C2
InChIInChI=1S/C19H24FNO4/c1-18(2,3)25-17(23)21-13-7-19(8-13)9-15(10-19)24-14-5-4-12(11-22)16(20)6-14/h4-6,11,13,15H,7-10H2,1-3H3,(H,21,23)
InChIKeyLGCGPWMLUWDQKM-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate

tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate (PubChem CID 164574093) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate
PubChem CID164574093
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Nametert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC2(C1)CC(Oc1ccc(C=O)c(F)c1)C2
InChIInChI=1S/C19H24FNO4/c1-18(2,3)25-17(23)21-13-7-19(8-13)9-15(10-19)24-14-5-4-12(11-22)16(20)6-14/h4-6,11,13,15H,7-10H2,1-3H3,(H,21,23)
InChIKeyLGCGPWMLUWDQKM-UHFFFAOYSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate (CID 164574093) is tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate is CC(C)(C)OC(=O)NC1CC2(C1)CC(Oc1ccc(C=O)c(F)c1)C2.
What is the InChIKey of tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate?
The InChIKey is LGCGPWMLUWDQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-18(2,3)25-17(23)21-13-7-19(8-13)9-15(10-19)24-14-5-4-12(11-22)16(20)6-14/h4-6,11,13,15H,7-10H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate?
tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate has a molecular weight of 349.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluoro-4-formylphenoxy)spiro[3.3]heptan-6-yl]carbamate is sourced from PubChem (CID 164574093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).