(5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

C16H27N3O3 — CID 99932500

IUPAC(5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOCCn1ccnc1CN1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C16H27N3O3/c1-21-12-10-19-9-6-17-15(19)13-18-7-4-16(5-8-18)14(20)3-2-11-22-16/h6,9,14,20H,2-5,7-8,10-13H2,1H3/t14-/m0/s1
InChIKeyJBBSHRDOGKLREJ-AWEZNQCLSA-N
MW309.41 g/mol
LogP1.04
Rot. Bonds5

About (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 99932500) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID99932500
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCOCCn1ccnc1CN1CCC2(CC1)OCCC[C@@H]2O
InChIInChI=1S/C16H27N3O3/c1-21-12-10-19-9-6-17-15(19)13-18-7-4-16(5-8-18)14(20)3-2-11-22-16/h6,9,14,20H,2-5,7-8,10-13H2,1H3/t14-/m0/s1
InChIKeyJBBSHRDOGKLREJ-AWEZNQCLSA-N
XLogP1.04
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 99932500) is (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is COCCn1ccnc1CN1CCC2(CC1)OCCC[C@@H]2O.
What is the InChIKey of (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is JBBSHRDOGKLREJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-21-12-10-19-9-6-17-15(19)13-18-7-4-16(5-8-18)14(20)3-2-11-22-16/h6,9,14,20H,2-5,7-8,10-13H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 309.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 99932500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).