N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

C14H21N3O4 — CID 91789747

IUPACN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCOC[C@@H]1[C@@H](NC(=O)Cc2c(C)[nH][nH]c2=O)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H21N3O4/c1-7-9(14(19)17-16-7)5-11(18)15-12-8-3-4-21-13(8)10(12)6-20-2/h8,10,12-13H,3-6H2,1-2H3,(H,15,18)(H2,16,17,19)/t8-,10+,12-,13-/m0/s1
InChIKeyPUJOCNSACQIGOD-JAAHAHCPSA-N
MW295.34 g/mol
LogP-0.28
Rot. Bonds5

About N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 91789747) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID91789747
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCOC[C@@H]1[C@@H](NC(=O)Cc2c(C)[nH][nH]c2=O)[C@@H]2CCO[C@H]12
InChIInChI=1S/C14H21N3O4/c1-7-9(14(19)17-16-7)5-11(18)15-12-8-3-4-21-13(8)10(12)6-20-2/h8,10,12-13H,3-6H2,1-2H3,(H,15,18)(H2,16,17,19)/t8-,10+,12-,13-/m0/s1
InChIKeyPUJOCNSACQIGOD-JAAHAHCPSA-N
XLogP-0.28
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide with MolForge

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Related Compounds

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 91771382
4-[[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-4-oxobutanoic acid
CID 133268560
2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91771862
2-(3,4-dichlorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133264692
2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91760662
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3,3-diphenylpropanamide
CID 91784343
2-(5-aminotetrazol-1-yl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91798102
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792169
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
CID 91772319
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-oxo-1,2-oxazole-5-carboxamide
CID 133266446
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 154566731
N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 91767534

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 91789747) is N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is COC[C@@H]1[C@@H](NC(=O)Cc2c(C)[nH][nH]c2=O)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is PUJOCNSACQIGOD-JAAHAHCPSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-7-9(14(19)17-16-7)5-11(18)15-12-8-3-4-21-13(8)10(12)6-20-2/h8,10,12-13H,3-6H2,1-2H3,(H,15,18)(H2,16,17,19)/t8-,10+,12-,13-/m0/s1.
What are the key properties of N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 295.34 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 91789747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).