benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate

C18H20N6O4 — CID 66739232

IUPACbenzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCn1nnnc1[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N6O4/c1-23-17(19-21-22-23)14-9-13(15-10-16(25)20-28-15)7-8-24(14)18(26)27-11-12-5-3-2-4-6-12/h2-6,10,13-14H,7-9,11H2,1H3,(H,20,25)/t13-,14+/m0/s1
InChIKeyLGMFYICTVKTMFK-UONOGXRCSA-N
MW384.40 g/mol
LogP1.75
Rot. Bonds4

About benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate

benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 66739232) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID66739232
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Namebenzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCn1nnnc1[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N6O4/c1-23-17(19-21-22-23)14-9-13(15-10-16(25)20-28-15)7-8-24(14)18(26)27-11-12-5-3-2-4-6-12/h2-6,10,13-14H,7-9,11H2,1H3,(H,20,25)/t13-,14+/m0/s1
InChIKeyLGMFYICTVKTMFK-UONOGXRCSA-N
XLogP1.75
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 2-benzyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731658
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 122576800
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 134834541
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576796
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122577983
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 66739232) is benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is Cn1nnnc1[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is LGMFYICTVKTMFK-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-23-17(19-21-22-23)14-9-13(15-10-16(25)20-28-15)7-8-24(14)18(26)27-11-12-5-3-2-4-6-12/h2-6,10,13-14H,7-9,11H2,1H3,(H,20,25)/t13-,14+/m0/s1.
What are the key properties of benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate?
benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66739232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).