[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate

C30H40N2O5 — CID 90709217

IUPAC[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2ccc(Oc3ccccc3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H40N2O5/c1-29(2,3)31-28(34)37-25-16-20-32(21-17-25)27(33)26(30(35)18-8-5-9-19-30)22-12-14-24(15-13-22)36-23-10-6-4-7-11-23/h4,6-7,10-15,25-26,35H,5,8-9,16-21H2,1-3H3,(H,31,34)
InChIKeySSOAUWQJEVHJBV-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.77
Rot. Bonds6

About [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate

[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 90709217) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID90709217
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2ccc(Oc3ccccc3)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H40N2O5/c1-29(2,3)31-28(34)37-25-16-20-32(21-17-25)27(33)26(30(35)18-8-5-9-19-30)22-12-14-24(15-13-22)36-23-10-6-4-7-11-23/h4,6-7,10-15,25-26,35H,5,8-9,16-21H2,1-3H3,(H,31,34)
InChIKeySSOAUWQJEVHJBV-UHFFFAOYSA-N
XLogP5.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91114862
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91309542
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
CID 68853314
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91462576
[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90992380
tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68855544
tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
CID 68855737
[1-[2-(3-chlorophenyl)-2-cyclohexylacetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90756258
tert-butyl N-[1-[2-[4-(3-bromophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91249616
tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 86599033
[1-[1-(4-phenoxyphenoxy)carbonylpiperidin-4-yl]oxycarbonylpiperidin-4-yl] 8-azaspiro[4.5]decane-8-carboxylate
CID 67800674
4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate (CID 90709217) is [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(C(=O)C(c2ccc(Oc3ccccc3)cc2)C2(O)CCCCC2)CC1.
What is the InChIKey of [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is SSOAUWQJEVHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-29(2,3)31-28(34)37-25-16-20-32(21-17-25)27(33)26(30(35)18-8-5-9-19-30)22-12-14-24(15-13-22)36-23-10-6-4-7-11-23/h4,6-7,10-15,25-26,35H,5,8-9,16-21H2,1-3H3,(H,31,34).
What are the key properties of [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 508.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90709217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).