2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone

C17H25N3O4 — CID 97387703

IUPAC2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone
SMILESCc1cc(CN2C[C@@H]3COC[C@@H](CC(=O)N4CCCO4)[C@@H]3C2)no1
InChIInChI=1S/C17H25N3O4/c1-12-5-15(18-24-12)8-19-7-14-11-22-10-13(16(14)9-19)6-17(21)20-3-2-4-23-20/h5,13-14,16H,2-4,6-11H2,1H3/t13-,14-,16+/m1/s1
InChIKeyHWMVUPREACQYLV-FMKPAKJESA-N
MW335.40 g/mol
LogP1.23
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone

2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone (PubChem CID 97387703) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone
PubChem CID97387703
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone
SMILESCc1cc(CN2C[C@@H]3COC[C@@H](CC(=O)N4CCCO4)[C@@H]3C2)no1
InChIInChI=1S/C17H25N3O4/c1-12-5-15(18-24-12)8-19-7-14-11-22-10-13(16(14)9-19)6-17(21)20-3-2-4-23-20/h5,13-14,16H,2-4,6-11H2,1H3/t13-,14-,16+/m1/s1
InChIKeyHWMVUPREACQYLV-FMKPAKJESA-N
XLogP1.23
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone with MolForge

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Related Compounds

2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155835025
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841869
2-[(7S)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-1-(oxazinan-2-yl)ethanone
CID 124802069
2-[(3aR,7S,7aS)-2-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022221
2-[(3aR,7S,7aS)-2-cyclopentyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone
CID 97364777
2-[(3S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97486014
1-[(3aR,4R,6aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
CID 171385324
2-[(3aR,7S,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 127024027
2-[(3aR,7S,7aS)-2-cyclobutyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155848712
2-[(3aR,7S,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379920
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 98752256
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021991

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone?
The IUPAC name of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone (CID 97387703) is 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone is Cc1cc(CN2C[C@@H]3COC[C@@H](CC(=O)N4CCCO4)[C@@H]3C2)no1.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone?
The InChIKey is HWMVUPREACQYLV-FMKPAKJESA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-5-15(18-24-12)8-19-7-14-11-22-10-13(16(14)9-19)6-17(21)20-3-2-4-23-20/h5,13-14,16H,2-4,6-11H2,1H3/t13-,14-,16+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone?
2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone has a molecular weight of 335.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone is sourced from PubChem (CID 97387703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).