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

C21H33FN2O2 — CID 164861089

IUPACtert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate
SMILESC=C(C)NCC1(C2=C(F)CCC=C2)CN(C(=O)OC(C)(C)C)CCC1C
InChIInChI=1S/C21H33FN2O2/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/h7,9,16,23H,1,8,10-14H2,2-6H3
InChIKeyLRWAXPZJHDASSN-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.95
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

tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 164861089) has the molecular formula C21H33FN2O2 and a molecular weight of 364.51 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.

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
PubChem CID164861089
Molecular FormulaC21H33FN2O2
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Nametert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate
SMILESC=C(C)NCC1(C2=C(F)CCC=C2)CN(C(=O)OC(C)(C)C)CCC1C
InChIInChI=1S/C21H33FN2O2/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/h7,9,16,23H,1,8,10-14H2,2-6H3
InChIKeyLRWAXPZJHDASSN-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.95
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?
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 (CID 164861089) is tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate.
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?
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 is C=C(C)NCC1(C2=C(F)CCC=C2)CN(C(=O)OC(C)(C)C)CCC1C.
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?
The InChIKey is LRWAXPZJHDASSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O2/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/h7,9,16,23H,1,8,10-14H2,2-6H3.
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?
tert-butyl 3-(2-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-3-[(prop-1-en-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 364.51 g/mol, XLogP of 4.95, 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 is sourced from PubChem (CID 164861089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).