(3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H24FN3O2 — CID 97461547

IUPAC(3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@H](OCC3CCCC3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H24FN3O2/c18-13-8-19-17(20-9-13)21-10-15(16-14(21)6-3-7-22-16)23-11-12-4-1-2-5-12/h8-9,12,14-16H,1-7,10-11H2/t14-,15+,16+/m1/s1
InChIKeyDQFSJCZRFCVQPV-PMPSAXMXSA-N
MW321.40 g/mol
LogP2.56
Rot. Bonds4

About (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461547) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461547
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name(3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@H](OCC3CCCC3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C17H24FN3O2/c18-13-8-19-17(20-9-13)21-10-15(16-14(21)6-3-7-22-16)23-11-12-4-1-2-5-12/h8-9,12,14-16H,1-7,10-11H2/t14-,15+,16+/m1/s1
InChIKeyDQFSJCZRFCVQPV-PMPSAXMXSA-N
XLogP2.56
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365446
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365471
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423170
(4R,4aS,7aS)-6-(cyclopropylmethyl)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423186
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97461402
(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510737
(4aR,7aS)-6-(cyclohexylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510738
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 118739391
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
(7R,8aR)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125186009
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021444

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461547) is (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1cnc(N2C[C@H](OCC3CCCC3)[C@H]3OCCC[C@H]32)nc1.
What is the InChIKey of (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is DQFSJCZRFCVQPV-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-13-8-19-17(20-9-13)21-10-15(16-14(21)6-3-7-22-16)23-11-12-4-1-2-5-12/h8-9,12,14-16H,1-7,10-11H2/t14-,15+,16+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 321.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).