(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene

C19H25N3O2 — CID 100988970

IUPAC(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
SMILESCOC[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@]12C=CCCC2
InChIInChI=1S/C19H25N3O2/c1-23-15-17-11-8-14-21(17)22-18(16-9-4-2-5-10-16)20-24-19(22)12-6-3-7-13-19/h2,4-6,9-10,12,17H,3,7-8,11,13-15H2,1H3/t17-,19-/m0/s1
InChIKeyYZZJNPJLWDVJRS-HKUYNNGSSA-N
MW327.43 g/mol
LogP3.14
Rot. Bonds4

About (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene

(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene (PubChem CID 100988970) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene.

Molecular Properties

Compound Name(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
PubChem CID100988970
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
SMILESCOC[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@]12C=CCCC2
InChIInChI=1S/C19H25N3O2/c1-23-15-17-11-8-14-21(17)22-18(16-9-4-2-5-10-16)20-24-19(22)12-6-3-7-13-19/h2,4-6,9-10,12,17H,3,7-8,11,13-15H2,1H3/t17-,19-/m0/s1
InChIKeyYZZJNPJLWDVJRS-HKUYNNGSSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-(4-fluorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988971
5,6-dimethyl-3-phenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503558
5-methyl-3,6-diphenyl-7,7a-dihydro-6H-pyrazolo[1,5-d][1,2,4]oxadiazole
CID 12503561
(5S)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 11002758
(5S)-5-butyl-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 11111859
[2-(Methoxymethyl)pyrrolidin-1-yl]-phenylmethanimine
CID 21583864
(5R)-4-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988973
(5R)-4-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene
CID 100988974
(5S)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988984
(5R)-5-butyl-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-1,2,4-oxadiazole
CID 100988985
(5S)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988986
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-3-phenyl-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 100988987

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?
The IUPAC name of (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene (CID 100988970) is (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene.
What is the SMILES notation for (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?
The canonical SMILES for (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene is COC[C@@H]1CCCN1N1C(c2ccccc2)=NO[C@]12C=CCCC2.
What is the InChIKey of (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?
The InChIKey is YZZJNPJLWDVJRS-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-23-15-17-11-8-14-21(17)22-18(16-9-4-2-5-10-16)20-24-19(22)12-6-3-7-13-19/h2,4-6,9-10,12,17H,3,7-8,11,13-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene?
(5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene has a molecular weight of 327.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenyl-1-oxa-2,4-diazaspiro[4.5]deca-2,6-diene is sourced from PubChem (CID 100988970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).