(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C19H29FN2O2 — CID 170367520

IUPAC(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1ncccc1C(C)F)CC2
InChIInChI=1S/C19H29FN2O2/c1-14(2)24-13-19-8-5-11-22(19)16(7-9-19)12-23-18-17(15(3)20)6-4-10-21-18/h4,6,10,14-16H,5,7-9,11-13H2,1-3H3/t15?,16-,19-/m0/s1
InChIKeyQFYVCELHNFQPRB-RRSHCKCTSA-N
MW336.45 g/mol
LogP3.91
Rot. Bonds7

About (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170367520) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170367520
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Name(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CCCN1[C@H](COc1ncccc1C(C)F)CC2
InChIInChI=1S/C19H29FN2O2/c1-14(2)24-13-19-8-5-11-22(19)16(7-9-19)12-23-18-17(15(3)20)6-4-10-21-18/h4,6,10,14-16H,5,7-9,11-13H2,1-3H3/t15?,16-,19-/m0/s1
InChIKeyQFYVCELHNFQPRB-RRSHCKCTSA-N
XLogP3.91
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170367520) is (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CCCN1[C@H](COc1ncccc1C(C)F)CC2.
What is the InChIKey of (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is QFYVCELHNFQPRB-RRSHCKCTSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-14(2)24-13-19-8-5-11-22(19)16(7-9-19)12-23-18-17(15(3)20)6-4-10-21-18/h4,6,10,14-16H,5,7-9,11-13H2,1-3H3/t15?,16-,19-/m0/s1.
What are the key properties of (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 336.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[[3-(1-fluoroethyl)-2-pyridinyl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170367520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).