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

C15H19NO4 — CID 97366148

IUPAC[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
SMILESC=CCO[C@@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C15H19NO4/c1-2-7-18-13-10-16(11-5-3-9-20-14(11)13)15(17)12-6-4-8-19-12/h2,4,6,8,11,13-14H,1,3,5,7,9-10H2/t11-,13-,14+/m1/s1
InChIKeyHKFYDXHONOLBJA-BNOWGMLFSA-N
MW277.32 g/mol
LogP1.85
Rot. Bonds4

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

[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone (PubChem CID 97366148) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
PubChem CID97366148
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
SMILESC=CCO[C@@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C15H19NO4/c1-2-7-18-13-10-16(11-5-3-9-20-14(11)13)15(17)12-6-4-8-19-12/h2,4,6,8,11,13-14H,1,3,5,7,9-10H2/t11-,13-,14+/m1/s1
InChIKeyHKFYDXHONOLBJA-BNOWGMLFSA-N
XLogP1.85
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,3aR,7aS)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone
CID 133137659
[(3R,3aR,7aS)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 124789820
[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827334
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 97388261
[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone
CID 97461558
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 97422975
[(3S,3aS,7aR)-3-(cyclopentylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridin-2-ylmethanone
CID 97461550
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155845560
[(3R,3aR,7aS)-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 127023481
[(3S,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methoxyphenyl)methanone
CID 97461541
[(4aS,7S,7aS)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-benzothiophen-2-yl)methanone
CID 97365195
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853544

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone (CID 97366148) is [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone is C=CCO[C@@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone?
The InChIKey is HKFYDXHONOLBJA-BNOWGMLFSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-7-18-13-10-16(11-5-3-9-20-14(11)13)15(17)12-6-4-8-19-12/h2,4,6,8,11,13-14H,1,3,5,7,9-10H2/t11-,13-,14+/m1/s1.
What are the key properties of [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone?
[(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 97366148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).