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

C18H29N3O4 — CID 97379910

IUPAC2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(Cc3c(C)noc3C)C[C@@H]12
InChIInChI=1S/C18H29N3O4/c1-12-16(13(2)25-20-12)8-21-7-15-11-24-10-14(17(15)9-21)6-18(22)19-4-5-23-3/h14-15,17H,4-11H2,1-3H3,(H,19,22)/t14-,15-,17+/m1/s1
InChIKeyDJUUSOOKSDAUQD-INMHGKMJSA-N
MW351.45 g/mol
LogP1.14
Rot. Bonds7

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

2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 97379910) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
PubChem CID97379910
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(Cc3c(C)noc3C)C[C@@H]12
InChIInChI=1S/C18H29N3O4/c1-12-16(13(2)25-20-12)8-21-7-15-11-24-10-14(17(15)9-21)6-18(22)19-4-5-23-3/h14-15,17H,4-11H2,1-3H3,(H,19,22)/t14-,15-,17+/m1/s1
InChIKeyDJUUSOOKSDAUQD-INMHGKMJSA-N
XLogP1.14
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379905
2-[(3aR,7S,7aS)-2-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379918
(2S,3aR,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124797569
2-[(3aR,7S,7aS)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 171672617
2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155848631
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56874680
(3R)-1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95554371
2-[(2R,3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(cyclopropylmethyl)acetamide
CID 97484189
2-[(3aS,7R,7aR)-2-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(furan-2-ylmethyl)acetamide
CID 134690538
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethyl)urea
CID 47856555
2-[(1S,3aR,7aR)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-propan-2-ylacetamide
CID 131685766
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(2-methoxyethoxy)ethyl]propanamide
CID 86985319

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (CID 97379910) is 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1COC[C@H]2CN(Cc3c(C)noc3C)C[C@@H]12.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is DJUUSOOKSDAUQD-INMHGKMJSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-12-16(13(2)25-20-12)8-21-7-15-11-24-10-14(17(15)9-21)6-18(22)19-4-5-23-3/h14-15,17H,4-11H2,1-3H3,(H,19,22)/t14-,15-,17+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 351.45 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 97379910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).