benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate

C21H30N2O5 — CID 67074494

IUPACbenzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate
SMILESCC1C(=O)N(CCCC(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O5/c1-16-19(25)22(12-8-11-18(24)28-21(2,3)4)13-14-23(16)20(26)27-15-17-9-6-5-7-10-17/h5-7,9-10,16H,8,11-15H2,1-4H3
InChIKeyFCKGYYKPQHCNMY-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.98
Rot. Bonds6

About benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate

benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate (PubChem CID 67074494) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate
PubChem CID67074494
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namebenzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate
SMILESCC1C(=O)N(CCCC(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O5/c1-16-19(25)22(12-8-11-18(24)28-21(2,3)4)13-14-23(16)20(26)27-15-17-9-6-5-7-10-17/h5-7,9-10,16H,8,11-15H2,1-4H3
InChIKeyFCKGYYKPQHCNMY-UHFFFAOYSA-N
XLogP2.98
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
CID 10694128
benzyl 4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080078
(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid
CID 67074471
benzyl formate;tert-butyl 5-[(3S)-3-methyl-2-oxopiperazin-1-yl]pentanoate
CID 174783276
benzyl (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxylate;(2S)-4-(4-hydroxybutyl)-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 157395862
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl (2S)-4-[(2R)-2-hydroxy-3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67079827
benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate
CID 131721200

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate (CID 67074494) is benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate is CC1C(=O)N(CCCC(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is FCKGYYKPQHCNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-16-19(25)22(12-8-11-18(24)28-21(2,3)4)13-14-23(16)20(26)27-15-17-9-6-5-7-10-17/h5-7,9-10,16H,8,11-15H2,1-4H3.
What are the key properties of benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate?
benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 67074494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).