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

C29H38N2O5 — CID 68853314

IUPACtert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccc(Oc3ccccc3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C29H38N2O5/c1-28(2,3)36-27(33)31-20-18-30(19-21-31)26(32)25(29(34)16-8-5-9-17-29)22-12-14-24(15-13-22)35-23-10-6-4-7-11-23/h4,6-7,10-15,25,34H,5,8-9,16-21H2,1-3H3
InChIKeyAXQMQNAZHOECCG-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.34
Rot. Bonds5

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

tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate (PubChem CID 68853314) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
PubChem CID68853314
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nametert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccc(Oc3ccccc3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C29H38N2O5/c1-28(2,3)36-27(33)31-20-18-30(19-21-31)26(32)25(29(34)16-8-5-9-17-29)22-12-14-24(15-13-22)35-23-10-6-4-7-11-23/h4,6-7,10-15,25,34H,5,8-9,16-21H2,1-3H3
InChIKeyAXQMQNAZHOECCG-UHFFFAOYSA-N
XLogP5.34
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90709217
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(1-methylindol-3-yl)acetyl]piperazine-1-carboxylate
CID 68855673
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
tert-butyl 4-[2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68854741
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68855864
[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91114862
butyl 4-[2-(1-hydroxycyclobutyl)-2-(4-phenylmethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 154061296
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate (CID 68853314) is tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccc(Oc3ccccc3)cc2)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is AXQMQNAZHOECCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-28(2,3)36-27(33)31-20-18-30(19-21-31)26(32)25(29(34)16-8-5-9-17-29)22-12-14-24(15-13-22)35-23-10-6-4-7-11-23/h4,6-7,10-15,25,34H,5,8-9,16-21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68853314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).