tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate

C23H33FN2O4 — CID 68861742

IUPACtert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2cccc(F)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C23H33FN2O4/c1-22(2,3)30-21(28)26-14-12-25(13-15-26)20(27)19(17-8-7-9-18(24)16-17)23(29)10-5-4-6-11-23/h7-9,16,19,29H,4-6,10-15H2,1-3H3
InChIKeyULSQPRDJRAOVKW-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate (PubChem CID 68861742) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
PubChem CID68861742
Molecular FormulaC23H33FN2O4
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Nametert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2cccc(F)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C23H33FN2O4/c1-22(2,3)30-21(28)26-14-12-25(13-15-26)20(27)19(17-8-7-9-18(24)16-17)23(29)10-5-4-6-11-23/h7-9,16,19,29H,4-6,10-15H2,1-3H3
InChIKeyULSQPRDJRAOVKW-UHFFFAOYSA-N
XLogP3.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
CID 68853314
tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68854741
tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68855864
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
CID 68855673
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052
tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68854042
tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]acetyl]piperazine-1-carboxylate
CID 68853608
tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91066904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate (CID 68861742) is tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(c2cccc(F)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
The InChIKey is ULSQPRDJRAOVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O4/c1-22(2,3)30-21(28)26-14-12-25(13-15-26)20(27)19(17-8-7-9-18(24)16-17)23(29)10-5-4-6-11-23/h7-9,16,19,29H,4-6,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68861742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).