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

C26H37N3O6 — CID 67080089

IUPACbenzyl (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
SMILESCC(=O)OC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)OCc2ccccc2)[C@@H](C)C1=O
InChIInChI=1S/C26H37N3O6/c1-19-24(32)29(15-14-28(19)25(33)35-17-21-6-4-3-5-7-21)22(18-34-20(2)30)8-12-27-13-11-26(9-10-26)23(31)16-27/h3-7,19,22-23,31H,8-18H2,1-2H3/t19-,22-,23+/m0/s1
InChIKeyQYIGSJWASLREPB-AJSBUHFISA-N
MW487.60 g/mol
LogP2.02
Rot. Bonds8

About 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

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 (PubChem CID 67080089) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID67080089
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Namebenzyl (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
SMILESCC(=O)OC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)OCc2ccccc2)[C@@H](C)C1=O
InChIInChI=1S/C26H37N3O6/c1-19-24(32)29(15-14-28(19)25(33)35-17-21-6-4-3-5-7-21)22(18-34-20(2)30)8-12-27-13-11-26(9-10-26)23(31)16-27/h3-7,19,22-23,31H,8-18H2,1-2H3/t19-,22-,23+/m0/s1
InChIKeyQYIGSJWASLREPB-AJSBUHFISA-N
XLogP2.02
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]pentan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080995
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)-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
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 (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
[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] benzoate
CID 44612365
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 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 N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate
CID 67082004
N-(3-chloro-4-fluorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 75082212
benzyl (3S,6S)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6,8a-dimethyl-5-oxo-2,3,6,8-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67093012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)OCc2ccccc2)[C@@H](C)C1=O.
What is the InChIKey of 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?
The InChIKey is QYIGSJWASLREPB-AJSBUHFISA-N. The full InChI is InChI=1S/C26H37N3O6/c1-19-24(32)29(15-14-28(19)25(33)35-17-21-6-4-3-5-7-21)22(18-34-20(2)30)8-12-27-13-11-26(9-10-26)23(31)16-27/h3-7,19,22-23,31H,8-18H2,1-2H3/t19-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 487.60 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67080089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).