tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate

C21H32FN3O2 — CID 18792814

IUPACtert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H32FN3O2/c1-21(2,3)27-20(26)24-11-9-18(10-12-24)25-14-13-23(4)15-19(25)16-5-7-17(22)8-6-16/h5-8,18-19H,9-15H2,1-4H3
InChIKeyBYADXDJZEKMQJO-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 18792814) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate
PubChem CID18792814
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C21H32FN3O2/c1-21(2,3)27-20(26)24-11-9-18(10-12-24)25-14-13-23(4)15-19(25)16-5-7-17(22)8-6-16/h5-8,18-19H,9-15H2,1-4H3
InChIKeyBYADXDJZEKMQJO-UHFFFAOYSA-N
XLogP3.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9-Benzyl-9-aza-bicyclo[3.3.1]non-3-yl)-carbamic acid tert-butyl ester
CID 3217175
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851914
Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl 4-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 16192269
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-acetamide
CID 44404544
(5-((4-(tert-Butoxycarbonyl)piperazin-1-yl)methyl)-2-fluorophenyl)boronic acid
CID 42609727
1-Benzyl-4-(N-Boc-amino) piperidine
CID 4438618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate (CID 18792814) is tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate is CN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is BYADXDJZEKMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-21(2,3)27-20(26)24-11-9-18(10-12-24)25-14-13-23(4)15-19(25)16-5-7-17(22)8-6-16/h5-8,18-19H,9-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 377.50 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18792814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).