tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate

C22H34FN3O2 — CID 23509671

IUPACtert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H34FN3O2/c1-22(2,3)28-21(27)26-13-10-24-15-20(26)16-25-11-8-18(9-12-25)14-17-4-6-19(23)7-5-17/h4-7,18,20,24H,8-16H2,1-3H3
InChIKeyADJHZGKUEYAFGI-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate

tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 23509671) has the molecular formula C22H34FN3O2 and a molecular weight of 391.53 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate
PubChem CID23509671
Molecular FormulaC22H34FN3O2
Molecular Weight391.53 g/mol
Exact Mass391.26
IUPAC Nametert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H34FN3O2/c1-22(2,3)28-21(27)26-13-10-24-15-20(26)16-25-11-8-18(9-12-25)14-17-4-6-19(23)7-5-17/h4-7,18,20,24H,8-16H2,1-3H3
InChIKeyADJHZGKUEYAFGI-UHFFFAOYSA-N
XLogP3.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 130453587
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
{3-Oxo-3-[4-(3-phenyl-propyl)-piperazin-1-yl]-propyl}-carbamic acid tert-butyl ester
CID 10571528
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
Tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 23601101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate (CID 23509671) is tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ADJHZGKUEYAFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O2/c1-22(2,3)28-21(27)26-13-10-24-15-20(26)16-25-11-8-18(9-12-25)14-17-4-6-19(23)7-5-17/h4-7,18,20,24H,8-16H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate?
tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 391.53 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 23509671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).