tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane

C28H53FN2O2 — CID 164861088

IUPACtert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane
SMILESC=C(C)NCC1(C2=C(F)CCC=C2)CN(C(=O)OC(C)(C)C)CCC1C.CC.CC.CCC
InChIInChI=1S/C21H33FN2O2.C3H8.2C2H6/c1-15(2)23-13-21(17-9-7-8-10-18(17)22)14-24(12-11-16(21)3)19(25)26-20(4,5)6;1-3-2;2*1-2/h7,9,16,23H,1,8,10-14H2,2-6H3;3H2,1-2H3;2*1-2H3
InChIKeyLIQNINRFWIFYTP-UHFFFAOYSA-N
MW468.74 g/mol
LogP8.42
Rot. Bonds4

About tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane

tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane (PubChem CID 164861088) has the molecular formula C28H53FN2O2 and a molecular weight of 468.74 g/mol. Its IUPAC name is tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane.

Molecular Properties

Compound Nametert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane
PubChem CID164861088
Molecular FormulaC28H53FN2O2
Molecular Weight468.74 g/mol
Exact Mass468.41
IUPAC Nametert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane
SMILESC=C(C)NCC1(C2=C(F)CCC=C2)CN(C(=O)OC(C)(C)C)CCC1C.CC.CC.CCC
InChIInChI=1S/C21H33FN2O2.C3H8.2C2H6/c1-15(2)23-13-21(17-9-7-8-10-18(17)22)14-24(12-11-16(21)3)19(25)26-20(4,5)6;1-3-2;2*1-2/h7,9,16,23H,1,8,10-14H2,2-6H3;3H2,1-2H3;2*1-2H3
InChIKeyLIQNINRFWIFYTP-UHFFFAOYSA-N
XLogP8.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane?
The IUPAC name of tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane (CID 164861088) is tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane.
What is the SMILES notation for tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane?
The canonical SMILES for tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane is C=C(C)NCC1(C2=C(F)CCC=C2)CN(C(=O)OC(C)(C)C)CCC1C.CC.CC.CCC.
What is the InChIKey of tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane?
The InChIKey is LIQNINRFWIFYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O2.C3H8.2C2H6/c1-15(2)23-13-21(17-9-7-8-10-18(17)22)14-24(12-11-16(21)3)19(25)26-20(4,5)6;1-3-2;2*1-2/h7,9,16,23H,1,8,10-14H2,2-6H3;3H2,1-2H3;2*1-2H3.
What are the key properties of tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane?
tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane has a molecular weight of 468.74 g/mol, XLogP of 8.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate;ethane;propane is sourced from PubChem (CID 164861088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).