(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C19H30N2O3 — CID 133142108

IUPAC(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1coc(CN2CC[C@H]3O[C@H](COCCN4CCCC4)CC[C@H]32)c1
InChIInChI=1S/C19H30N2O3/c1-2-9-20(8-1)11-13-22-15-17-5-6-18-19(24-17)7-10-21(18)14-16-4-3-12-23-16/h3-4,12,17-19H,1-2,5-11,13-15H2/t17-,18+,19+/m0/s1
InChIKeyQCQKIHWJWBJSLM-IPMKNSEASA-N
MW334.46 g/mol
LogP2.51
Rot. Bonds7

About (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 133142108) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID133142108
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1coc(CN2CC[C@H]3O[C@H](COCCN4CCCC4)CC[C@H]32)c1
InChIInChI=1S/C19H30N2O3/c1-2-9-20(8-1)11-13-22-15-17-5-6-18-19(24-17)7-10-21(18)14-16-4-3-12-23-16/h3-4,12,17-19H,1-2,5-11,13-15H2/t17-,18+,19+/m0/s1
InChIKeyQCQKIHWJWBJSLM-IPMKNSEASA-N
XLogP2.51
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(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
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97411302
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-[(6-methyl-2-pyridinyl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124793848
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460613
(3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171693661
(3aS,7aS)-1-(furan-2-ylmethyl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686133
(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
(3aS,5S,7aS)-5-(methoxymethyl)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124811956
(3aR,5R,7aR)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97404039
(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 134690478
(3aS,5S,7aS)-1-(furan-3-ylmethyl)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460610
(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379156

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 133142108) is (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1coc(CN2CC[C@H]3O[C@H](COCCN4CCCC4)CC[C@H]32)c1.
What is the InChIKey of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is QCQKIHWJWBJSLM-IPMKNSEASA-N. The full InChI is InChI=1S/C19H30N2O3/c1-2-9-20(8-1)11-13-22-15-17-5-6-18-19(24-17)7-10-21(18)14-16-4-3-12-23-16/h3-4,12,17-19H,1-2,5-11,13-15H2/t17-,18+,19+/m0/s1.
What are the key properties of (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 334.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-(furan-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 133142108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).