N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride

C20H26ClN3O4 — CID 154917894

IUPACN-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride
SMILESC[C@]1(NC(=O)c2cc(-c3ccccc3)on2)CC2(CCNCC2)OC[C@@H]1O.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-19(13-20(26-12-17(19)24)7-9-21-10-8-20)22-18(25)15-11-16(27-23-15)14-5-3-2-4-6-14;/h2-6,11,17,21,24H,7-10,12-13H2,1H3,(H,22,25);1H/t17-,19-;/m0./s1
InChIKeyYXQYOYCDISROFE-QQTWVUFVSA-N
MW407.90 g/mol
LogP2.16
Rot. Bonds3

About N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride

N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 154917894) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride
PubChem CID154917894
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC NameN-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride
SMILESC[C@]1(NC(=O)c2cc(-c3ccccc3)on2)CC2(CCNCC2)OC[C@@H]1O.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-19(13-20(26-12-17(19)24)7-9-21-10-8-20)22-18(25)15-11-16(27-23-15)14-5-3-2-4-6-14;/h2-6,11,17,21,24H,7-10,12-13H2,1H3,(H,22,25);1H/t17-,19-;/m0./s1
InChIKeyYXQYOYCDISROFE-QQTWVUFVSA-N
XLogP2.16
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chlorophenyl)-N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135118571
N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95718758
5-phenyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
CID 5253507
N-(3-aminocyclobutyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 145123844
ethane;1-(5-phenyl-1,2-oxazol-3-yl)ethanone
CID 145281683
N-[(4-hydroxyoxan-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 71788624
N-[3-(4-methyltriazol-2-yl)cyclobutyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 130327562
5-phenyl-1,2-oxazole-3-carbothioic S-acid
CID 144767525
N-[2-(hydroxymethyl)cyclopentyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 103751269
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 52907100
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 52907101
N-[(3R,4S)-3-hydroxy-4-methyl-9-propanoyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 135088449

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride (CID 154917894) is N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride is C[C@]1(NC(=O)c2cc(-c3ccccc3)on2)CC2(CCNCC2)OC[C@@H]1O.Cl.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride?
The InChIKey is YXQYOYCDISROFE-QQTWVUFVSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c1-19(13-20(26-12-17(19)24)7-9-21-10-8-20)22-18(25)15-11-16(27-23-15)14-5-3-2-4-6-14;/h2-6,11,17,21,24H,7-10,12-13H2,1H3,(H,22,25);1H/t17-,19-;/m0./s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride?
N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 154917894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).