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

C18H32N2O4 — CID 97379918

IUPAC2-[(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
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(CC3CCOCC3)C[C@@H]12
InChIInChI=1S/C18H32N2O4/c1-22-7-4-19-18(21)8-15-12-24-13-16-10-20(11-17(15)16)9-14-2-5-23-6-3-14/h14-17H,2-13H2,1H3,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyKIEGWZDDIKLYDS-ZACQAIPSSA-N
MW340.46 g/mol
LogP0.76
Rot. Bonds7

About 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

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 (PubChem CID 97379918) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID97379918
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name2-[(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
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(CC3CCOCC3)C[C@@H]12
InChIInChI=1S/C18H32N2O4/c1-22-7-4-19-18(21)8-15-12-24-13-16-10-20(11-17(15)16)9-14-2-5-23-6-3-14/h14-17H,2-13H2,1H3,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyKIEGWZDDIKLYDS-ZACQAIPSSA-N
XLogP0.76
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 125243166
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
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-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 171686109
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-[(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
2-(2-methoxyethylamino)-N-[2-(oxan-4-yl)ethyl]acetamide
CID 119724840
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
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide
CID 97379887
2-[1-[2-(2-methoxyethylamino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618906
2-methoxy-N-[[1-(oxolan-3-ylmethyl)piperidin-3-yl]methyl]ethanamine
CID 62593612
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)C[C@@H]1COC[C@H]2CN(CC3CCOCC3)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is KIEGWZDDIKLYDS-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-22-7-4-19-18(21)8-15-12-24-13-16-10-20(11-17(15)16)9-14-2-5-23-6-3-14/h14-17H,2-13H2,1H3,(H,19,21)/t15-,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 340.46 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97379918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).