ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate

C25H39N3O4 — CID 163795191

IUPACethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N[C@@H](C(=O)N1CCC(c2ccc(C)cc2)C(C)(C)C1)C(C)C
InChIInChI=1S/C25H39N3O4/c1-7-32-21(29)12-14-26-24(31)27-22(17(2)3)23(30)28-15-13-20(25(5,6)16-28)19-10-8-18(4)9-11-19/h8-11,17,20,22H,7,12-16H2,1-6H3,(H2,26,27,31)/t20?,22-/m1/s1
InChIKeyNADZZVZIXZLABY-LWMIZPGFSA-N
MW445.60 g/mol
LogP3.61
Rot. Bonds8

About ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate

ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate (PubChem CID 163795191) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate
PubChem CID163795191
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Nameethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N[C@@H](C(=O)N1CCC(c2ccc(C)cc2)C(C)(C)C1)C(C)C
InChIInChI=1S/C25H39N3O4/c1-7-32-21(29)12-14-26-24(31)27-22(17(2)3)23(30)28-15-13-20(25(5,6)16-28)19-10-8-18(4)9-11-19/h8-11,17,20,22H,7,12-16H2,1-6H3,(H2,26,27,31)/t20?,22-/m1/s1
InChIKeyNADZZVZIXZLABY-LWMIZPGFSA-N
XLogP3.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(propan-2-ylcarbamoylamino)propanamide
CID 143524895
1-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 70943368
1-cyclopentylidene-3-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 163862166
3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide
CID 163450914
3-[1-[[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl]oxy-3-oxopropane-1-sulfonic acid
CID 118214398
N-[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1-methylimidazol-4-yl)acetamide
CID 163897166
N-[(2R)-1-[4-(4-fluorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 163752505
1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-2-[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]-3-methylbutan-1-one
CID 163615030
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 58457785
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]formamide
CID 58457296
N-[(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide;methane;dihydrate
CID 160503424
2-[[1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propan-2-yl 2-phosphonooxypropyl carbonate
CID 123545152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate (CID 163795191) is ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)N[C@@H](C(=O)N1CCC(c2ccc(C)cc2)C(C)(C)C1)C(C)C.
What is the InChIKey of ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate?
The InChIKey is NADZZVZIXZLABY-LWMIZPGFSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-7-32-21(29)12-14-26-24(31)27-22(17(2)3)23(30)28-15-13-20(25(5,6)16-28)19-10-8-18(4)9-11-19/h8-11,17,20,22H,7,12-16H2,1-6H3,(H2,26,27,31)/t20?,22-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate?
ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate has a molecular weight of 445.60 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 163795191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).