tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate

C19H28FNO3 — CID 123229181

IUPACtert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C2=CC=CCCC=C2F)CC1
InChIInChI=1S/C19H28FNO3/c1-19(2,3)24-18(23)21-12-10-14(11-13-21)17(22)15-8-6-4-5-7-9-16(15)20/h4,6,8-9,14,17,22H,5,7,10-13H2,1-3H3
InChIKeySNCDZRSDXBMKDM-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.12
Rot. Bonds2

About tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 123229181) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID123229181
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Nametert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C2=CC=CCCC=C2F)CC1
InChIInChI=1S/C19H28FNO3/c1-19(2,3)24-18(23)21-12-10-14(11-13-21)17(22)15-8-6-4-5-7-9-16(15)20/h4,6,8-9,14,17,22H,5,7,10-13H2,1-3H3
InChIKeySNCDZRSDXBMKDM-UHFFFAOYSA-N
XLogP4.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 123229181) is tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)C2=CC=CCCC=C2F)CC1.
What is the InChIKey of tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is SNCDZRSDXBMKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-19(2,3)24-18(23)21-12-10-14(11-13-21)17(22)15-8-6-4-5-7-9-16(15)20/h4,6,8-9,14,17,22H,5,7,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123229181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).