formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide

C17H22N6O5 — CID 163340611

IUPACformic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)NCCc2nn[nH]n2)OCC(=O)N1C.O=CO
InChIInChI=1S/C16H20N6O3.CH2O2/c1-10-5-3-4-6-11(10)14-15(25-9-13(23)22(14)2)16(24)17-8-7-12-18-20-21-19-12;2-1-3/h3-6,14-15H,7-9H2,1-2H3,(H,17,24)(H,18,19,20,21);1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeySCKXJPJDSTXHEF-LIOBNPLQSA-N
MW390.40 g/mol
LogP-0.53
Rot. Bonds5

About formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide

formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide (PubChem CID 163340611) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound Nameformic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide
PubChem CID163340611
Molecular FormulaC17H22N6O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Nameformic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)NCCc2nn[nH]n2)OCC(=O)N1C.O=CO
InChIInChI=1S/C16H20N6O3.CH2O2/c1-10-5-3-4-6-11(10)14-15(25-9-13(23)22(14)2)16(24)17-8-7-12-18-20-21-19-12;2-1-3/h3-6,14-15H,7-9H2,1-2H3,(H,17,24)(H,18,19,20,21);1H,(H,2,3)/t14-,15+;/m1./s1
InChIKeySCKXJPJDSTXHEF-LIOBNPLQSA-N
XLogP-0.53
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide?
The IUPAC name of formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide (CID 163340611) is formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide.
What is the SMILES notation for formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide?
The canonical SMILES for formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide is Cc1ccccc1[C@@H]1[C@@H](C(=O)NCCc2nn[nH]n2)OCC(=O)N1C.O=CO.
What is the InChIKey of formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide?
The InChIKey is SCKXJPJDSTXHEF-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H20N6O3.CH2O2/c1-10-5-3-4-6-11(10)14-15(25-9-13(23)22(14)2)16(24)17-8-7-12-18-20-21-19-12;2-1-3/h3-6,14-15H,7-9H2,1-2H3,(H,17,24)(H,18,19,20,21);1H,(H,2,3)/t14-,15+;/m1./s1.
What are the key properties of formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide?
formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide has a molecular weight of 390.40 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[2-(2H-tetrazol-5-yl)ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 163340611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).