benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate

C30H47N3O6 — CID 67082004

IUPACbenzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate
SMILESO=C(OCc1ccccc1)N([C@H](CO)CCN1CCC2(CC2)C(O)C1)[C@H](CO)CCN1CCC2(CC2)C(O)C1
InChIInChI=1S/C30H47N3O6/c34-20-24(6-14-31-16-12-29(8-9-29)26(36)18-31)33(28(38)39-22-23-4-2-1-3-5-23)25(21-35)7-15-32-17-13-30(10-11-30)27(37)19-32/h1-5,24-27,34-37H,6-22H2/t24-,25-,26?,27?/m0/s1
InChIKeyFBBCYYNYQATYEM-SJWXKMTISA-N
MW545.72 g/mol
LogP1.82
Rot. Bonds12

About benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate

benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate (PubChem CID 67082004) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate
PubChem CID67082004
Molecular FormulaC30H47N3O6
Molecular Weight545.72 g/mol
Exact Mass545.35
IUPAC Namebenzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate
SMILESO=C(OCc1ccccc1)N([C@H](CO)CCN1CCC2(CC2)C(O)C1)[C@H](CO)CCN1CCC2(CC2)C(O)C1
InChIInChI=1S/C30H47N3O6/c34-20-24(6-14-31-16-12-29(8-9-29)26(36)18-31)33(28(38)39-22-23-4-2-1-3-5-23)25(21-35)7-15-32-17-13-30(10-11-30)27(37)19-32/h1-5,24-27,34-37H,6-22H2/t24-,25-,26?,27?/m0/s1
InChIKeyFBBCYYNYQATYEM-SJWXKMTISA-N
XLogP1.82
TPSA116.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-benzyl-6-azaspiro[2.5]octan-8-ol
CID 66783213
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 4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080078
benzyl N-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]carbamate
CID 67093108
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 N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
benzyl N-[(3S)-3,4-dihydroxycyclopentyl]-N-methylcarbamate
CID 144529181
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 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829

Frequently Asked Questions

What is the IUPAC name of benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate?
The IUPAC name of benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate (CID 67082004) is benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate is O=C(OCc1ccccc1)N([C@H](CO)CCN1CCC2(CC2)C(O)C1)[C@H](CO)CCN1CCC2(CC2)C(O)C1.
What is the InChIKey of benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate?
The InChIKey is FBBCYYNYQATYEM-SJWXKMTISA-N. The full InChI is InChI=1S/C30H47N3O6/c34-20-24(6-14-31-16-12-29(8-9-29)26(36)18-31)33(28(38)39-22-23-4-2-1-3-5-23)25(21-35)7-15-32-17-13-30(10-11-30)27(37)19-32/h1-5,24-27,34-37H,6-22H2/t24-,25-,26?,27?/m0/s1.
What are the key properties of benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate?
benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate has a molecular weight of 545.72 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis[(2S)-1-hydroxy-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butan-2-yl]carbamate is sourced from PubChem (CID 67082004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).