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

C25H37N3O5 — CID 67080995

IUPACbenzyl (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
SMILESC[C@H]1C(=O)N([C@H](CO)CCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H37N3O5/c1-19-23(31)28(15-14-27(19)24(32)33-18-20-6-3-2-4-7-20)21(17-29)8-5-12-26-13-11-25(9-10-25)22(30)16-26/h2-4,6-7,19,21-22,29-30H,5,8-18H2,1H3/t19-,21-,22+/m0/s1
InChIKeyYYNBMNRWLMUVNI-ILWGZMRPSA-N
MW459.59 g/mol
LogP1.84
Rot. Bonds8

About 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

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 (PubChem CID 67080995) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID67080995
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Namebenzyl (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
SMILESC[C@H]1C(=O)N([C@H](CO)CCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H37N3O5/c1-19-23(31)28(15-14-27(19)24(32)33-18-20-6-3-2-4-7-20)21(17-29)8-5-12-26-13-11-25(9-10-25)22(30)16-26/h2-4,6-7,19,21-22,29-30H,5,8-18H2,1H3/t19-,21-,22+/m0/s1
InChIKeyYYNBMNRWLMUVNI-ILWGZMRPSA-N
XLogP1.84
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

benzyl 4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080078
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 (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
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-[(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 (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
4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 68537090
[(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 2,4-dimethylpiperazine-1-carboxylate
CID 110707785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C(=O)N([C@H](CO)CCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YYNBMNRWLMUVNI-ILWGZMRPSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-19-23(31)28(15-14-27(19)24(32)33-18-20-6-3-2-4-7-20)21(17-29)8-5-12-26-13-11-25(9-10-25)22(30)16-26/h2-4,6-7,19,21-22,29-30H,5,8-18H2,1H3/t19-,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.59 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67080995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).