[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate

C25H37N3O6 — CID 175395616

IUPAC[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1N1CCN(C2CCC(OC)CC2)CC1=O
InChIInChI=1S/C25H37N3O6/c1-6-22(30)33-23-19(26-24(31)34-25(2,3)4)8-7-9-20(23)28-15-14-27(16-21(28)29)17-10-12-18(32-5)13-11-17/h7-9,17-18H,6,10-16H2,1-5H3,(H,26,31)
InChIKeyFZQOIMHTDIPKOQ-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.96
Rot. Bonds6

About [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate

[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate (PubChem CID 175395616) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate.

Molecular Properties

Compound Name[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate
PubChem CID175395616
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Name[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1N1CCN(C2CCC(OC)CC2)CC1=O
InChIInChI=1S/C25H37N3O6/c1-6-22(30)33-23-19(26-24(31)34-25(2,3)4)8-7-9-20(23)28-15-14-27(16-21(28)29)17-10-12-18(32-5)13-11-17/h7-9,17-18H,6,10-16H2,1-5H3,(H,26,31)
InChIKeyFZQOIMHTDIPKOQ-UHFFFAOYSA-N
XLogP3.96
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
CID 67270338
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
CID 175485903
[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-[4-(oxan-3-yl)-2-oxopiperazin-1-yl]phenyl] propanoate
CID 175281933
tert-butyl N-[1-(oxolane-2-carbonyl)-3,4-dihydro-2H-quinolin-5-yl]carbamate
CID 122134015
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669589
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxopyrazolidine-1-carboxylate
CID 18694366
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 67264350
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
(3-acetamido-2-propanoyloxyphenyl) pyrrolidine-1-carboxylate
CID 175598932
[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
CID 69163314
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate?
The IUPAC name of [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate (CID 175395616) is [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate.
What is the SMILES notation for [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate?
The canonical SMILES for [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate is CCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1N1CCN(C2CCC(OC)CC2)CC1=O.
What is the InChIKey of [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate?
The InChIKey is FZQOIMHTDIPKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-6-22(30)33-23-19(26-24(31)34-25(2,3)4)8-7-9-20(23)28-15-14-27(16-21(28)29)17-10-12-18(32-5)13-11-17/h7-9,17-18H,6,10-16H2,1-5H3,(H,26,31).
What are the key properties of [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate?
[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate has a molecular weight of 475.59 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate is sourced from PubChem (CID 175395616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).