oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate

C18H25FN2O3 — CID 174244995

IUPACoxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OCC1CCOCC1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O3/c19-17-3-1-15(2-4-17)13-20-7-9-21(10-8-20)18(22)24-14-16-5-11-23-12-6-16/h1-4,16H,5-14H2
InChIKeyCTFNFEZTNADQGX-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.51
Rot. Bonds4

About oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate

oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 174244995) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID174244995
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nameoxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OCC1CCOCC1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H25FN2O3/c19-17-3-1-15(2-4-17)13-20-7-9-21(10-8-20)18(22)24-14-16-5-11-23-12-6-16/h1-4,16H,5-14H2
InChIKeyCTFNFEZTNADQGX-UHFFFAOYSA-N
XLogP2.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
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
(1-benzylpiperidin-3-yl)methyl N-ethyl-N-methylcarbamate
CID 162670599
Cambridge id 5432181
CID 783754
Cambridge id 5422314
CID 782541
Ethyl 4-[(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 783641
Ethyl 4-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinecarboxylate
CID 45229118
N-[1-(2,5-difluorobenzyl)-4-piperidyl]-N-tetrahydro-2H-pyran-4-ylpropanamide
CID 91906115
N-{1-[(2,3-Difluorophenyl)methyl]piperidin-4-YL}-N-(oxan-4-YL)propanamide
CID 91916242

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 174244995) is oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate is O=C(OCC1CCOCC1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is CTFNFEZTNADQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c19-17-3-1-15(2-4-17)13-20-7-9-21(10-8-20)18(22)24-14-16-5-11-23-12-6-16/h1-4,16H,5-14H2.
What are the key properties of oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate?
oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 174244995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).