[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate

C30H40N2O5 — CID 91114862

IUPAC[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(Oc3ccccc3)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H40N2O5/c1-29(2,3)31-28(34)37-24-15-19-32(20-16-24)27(33)26(30(35)17-8-5-9-18-30)22-11-10-14-25(21-22)36-23-12-6-4-7-13-23/h4,6-7,10-14,21,24,26,35H,5,8-9,15-20H2,1-3H3,(H,31,34)
InChIKeyNGVFJJQQBKWGEC-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.77
Rot. Bonds6

About [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate

[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 91114862) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
PubChem CID91114862
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(Oc3ccccc3)c2)C2(O)CCCCC2)CC1
InChIInChI=1S/C30H40N2O5/c1-29(2,3)31-28(34)37-24-15-19-32(20-16-24)27(33)26(30(35)17-8-5-9-18-30)22-11-10-14-25(21-22)36-23-12-6-4-7-13-23/h4,6-7,10-14,21,24,26,35H,5,8-9,15-20H2,1-3H3,(H,31,34)
InChIKeyNGVFJJQQBKWGEC-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-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90709217
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91309542
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91462576
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperazine-1-carboxylate
CID 68853314
[1-[2-(3-chlorophenyl)-2-cyclohexylacetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90756258
4-[(2S)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperazine-1-carboxylic acid
CID 174506052
tert-butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-2-ylacetyl]piperidin-4-yl]carbamic acid
CID 68855737
(2R)-2-(1-hydroxycyclohexyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 129386366
[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 69018973
tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91066904
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 86599033

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate (CID 91114862) is [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(C(=O)C(c2cccc(Oc3ccccc3)c2)C2(O)CCCCC2)CC1.
What is the InChIKey of [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is NGVFJJQQBKWGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-29(2,3)31-28(34)37-24-15-19-32(20-16-24)27(33)26(30(35)17-8-5-9-18-30)22-11-10-14-25(21-22)36-23-12-6-4-7-13-23/h4,6-7,10-14,21,24,26,35H,5,8-9,15-20H2,1-3H3,(H,31,34).
What are the key properties of [1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate?
[1-[2-(1-hydroxycyclohexyl)-2-(3-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-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91114862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).