(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

C19H27N5O2 — CID 154819030

IUPAC(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(Cc3ccc(-c4nn[nH]n4)cc3)CC2)O1
InChIInChI=1S/C19H27N5O2/c1-2-17-11-16(25)12-19(26-17)7-9-24(10-8-19)13-14-3-5-15(6-4-14)18-20-22-23-21-18/h3-6,16-17,25H,2,7-13H2,1H3,(H,20,21,22,23)/t16-,17+/m1/s1
InChIKeyVCAQODYOQDDTHG-SJORKVTESA-N
MW357.46 g/mol
LogP2.15
Rot. Bonds4

About (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154819030) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154819030
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(Cc3ccc(-c4nn[nH]n4)cc3)CC2)O1
InChIInChI=1S/C19H27N5O2/c1-2-17-11-16(25)12-19(26-17)7-9-24(10-8-19)13-14-3-5-15(6-4-14)18-20-22-23-21-18/h3-6,16-17,25H,2,7-13H2,1H3,(H,20,21,22,23)/t16-,17+/m1/s1
InChIKeyVCAQODYOQDDTHG-SJORKVTESA-N
XLogP2.15
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154819030) is (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is CC[C@H]1C[C@@H](O)CC2(CCN(Cc3ccc(-c4nn[nH]n4)cc3)CC2)O1.
What is the InChIKey of (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is VCAQODYOQDDTHG-SJORKVTESA-N. The full InChI is InChI=1S/C19H27N5O2/c1-2-17-11-16(25)12-19(26-17)7-9-24(10-8-19)13-14-3-5-15(6-4-14)18-20-22-23-21-18/h3-6,16-17,25H,2,7-13H2,1H3,(H,20,21,22,23)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 357.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethyl-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154819030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).