[(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone

C15H22FNO3 — CID 131684499

IUPAC[(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
SMILESC=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)O1
InChIInChI=1S/C15H22FNO3/c1-2-9-19-10-11-3-4-12-13(20-11)5-8-17(12)14(18)15(16)6-7-15/h2,11-13H,1,3-10H2/t11-,12-,13-/m1/s1
InChIKeySNZBIEGNBVWPOR-JHJVBQTASA-N
MW283.34 g/mol
LogP1.84
Rot. Bonds5

About [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone

[(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 131684499) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
PubChem CID131684499
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name[(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
SMILESC=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)O1
InChIInChI=1S/C15H22FNO3/c1-2-9-19-10-11-3-4-12-13(20-11)5-8-17(12)14(18)15(16)6-7-15/h2,11-13H,1,3-10H2/t11-,12-,13-/m1/s1
InChIKeySNZBIEGNBVWPOR-JHJVBQTASA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone with MolForge

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Related Compounds

1H-indol-5-yl-[(5R)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methanone
CID 134689967
1-[(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124869061
(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379132
(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155845403
2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97461204
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840132
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869343
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869425
(3aS,5S,7aS)-1-[(5-methylfuran-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124817214
1-[(3aS,5S,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97460556
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869175
1-[(5R)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one
CID 134689415

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone?
The IUPAC name of [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone (CID 131684499) is [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone.
What is the SMILES notation for [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone?
The canonical SMILES for [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone is C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)O1.
What is the InChIKey of [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone?
The InChIKey is SNZBIEGNBVWPOR-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22FNO3/c1-2-9-19-10-11-3-4-12-13(20-11)5-8-17(12)14(18)15(16)6-7-15/h2,11-13H,1,3-10H2/t11-,12-,13-/m1/s1.
What are the key properties of [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone?
[(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 283.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 131684499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).