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

C34H53N5O8 — CID 157395862

IUPACbenzyl (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
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)OCc1ccccc1.C[C@H]1C(=O)N(CCCCO)CCN1C(=O)O
InChIInChI=1S/C24H35N3O4.C10H18N2O4/c1-19-22(29)26(13-6-5-12-25-14-11-24(9-10-24)21(28)17-25)15-16-27(19)23(30)31-18-20-7-3-2-4-8-20;1-8-9(14)11(4-2-3-7-13)5-6-12(8)10(15)16/h2-4,7-8,19,21,28H,5-6,9-18H2,1H3;8,13H,2-7H2,1H3,(H,15,16)/t19-,21+;8-/m00/s1
InChIKeyBMOHSCCEXXHQLK-BRHVBJAOSA-N
MW659.83 g/mol
LogP2.45
Rot. Bonds11

About 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

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 (PubChem CID 157395862) has the molecular formula C34H53N5O8 and a molecular weight of 659.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID157395862
Molecular FormulaC34H53N5O8
Molecular Weight659.83 g/mol
Exact Mass659.39
IUPAC Namebenzyl (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
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)OCc1ccccc1.C[C@H]1C(=O)N(CCCCO)CCN1C(=O)O
InChIInChI=1S/C24H35N3O4.C10H18N2O4/c1-19-22(29)26(13-6-5-12-25-14-11-24(9-10-24)21(28)17-25)15-16-27(19)23(30)31-18-20-7-3-2-4-8-20;1-8-9(14)11(4-2-3-7-13)5-6-12(8)10(15)16/h2-4,7-8,19,21,28H,5-6,9-18H2,1H3;8,13H,2-7H2,1H3,(H,15,16)/t19-,21+;8-/m00/s1
InChIKeyBMOHSCCEXXHQLK-BRHVBJAOSA-N
XLogP2.45
TPSA154.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080078
benzyl (2S)-4-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]pentan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080995
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 4-[(2S)-1-acetyloxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 68536652
benzyl (2S)-4-[(2S)-1-acetyloxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080089
benzyl (3S,6S)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-6,8a-dimethyl-5-oxo-2,3,6,8-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67092641
benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate
CID 67074494
benzyl 5-carbamoyl-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67074379
benzyl (2S)-4-[(2S)-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-5-oxopentan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67074363
(2S)-N-(3-chlorophenyl)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612250
(3S)-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-naphthalen-2-ylpiperazin-2-one
CID 59159247
(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612134

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)OCc1ccccc1.C[C@H]1C(=O)N(CCCCO)CCN1C(=O)O.
What is the InChIKey of 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?
The InChIKey is BMOHSCCEXXHQLK-BRHVBJAOSA-N. The full InChI is InChI=1S/C24H35N3O4.C10H18N2O4/c1-19-22(29)26(13-6-5-12-25-14-11-24(9-10-24)21(28)17-25)15-16-27(19)23(30)31-18-20-7-3-2-4-8-20;1-8-9(14)11(4-2-3-7-13)5-6-12(8)10(15)16/h2-4,7-8,19,21,28H,5-6,9-18H2,1H3;8,13H,2-7H2,1H3,(H,15,16)/t19-,21+;8-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 659.83 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157395862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).