(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C15H24F3NO2 — CID 170342563

IUPAC(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COC(C1CC1)C(F)(F)F)CC2
InChIInChI=1S/C15H24F3NO2/c1-20-10-14-6-2-8-19(14)12(5-7-14)9-21-13(11-3-4-11)15(16,17)18/h11-13H,2-10H2,1H3/t12-,13?,14-/m0/s1
InChIKeyHPIGVRFJHFFYNM-HPNRGHHYSA-N
MW307.36 g/mol
LogP2.99
Rot. Bonds6

About (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 170342563) has the molecular formula C15H24F3NO2 and a molecular weight of 307.36 g/mol. Its IUPAC name is (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID170342563
Molecular FormulaC15H24F3NO2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCOC[C@@]12CCCN1[C@H](COC(C1CC1)C(F)(F)F)CC2
InChIInChI=1S/C15H24F3NO2/c1-20-10-14-6-2-8-19(14)12(5-7-14)9-21-13(11-3-4-11)15(16,17)18/h11-13H,2-10H2,1H3/t12-,13?,14-/m0/s1
InChIKeyHPIGVRFJHFFYNM-HPNRGHHYSA-N
XLogP2.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-difluoro-8-(propan-2-yloxymethyl)-2,3,5,6-tetrahydro-1H-pyrrolizine
CID 163889606
8-(Propan-2-yloxymethyl)-2-(trifluoromethoxy)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164921891
6,6-difluoro-8-(propan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 164943188
(8R)-8-(butan-2-yloxymethyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 166489602
4-(Difluoromethoxy)-1-methyl-2-[5-(1-methyl-5-propan-2-ylpyrrolidin-3-yl)oxyhexan-2-yl]pyrrolidine
CID 166984284
6,6-difluoro-8-(pentan-2-yloxymethyl)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 167178741
3-(Fluoromethyl)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 167196323
(2S,8S)-8-(propan-2-yloxymethyl)-2-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 167196757
(3R,8R)-3-(difluoromethyl)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168880905
(3R,8R)-3-(difluoromethoxymethyl)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 168881223
(8S)-1',1'-difluoro-8-(propan-2-yloxymethyl)spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]
CID 169182110
[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169254853

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 170342563) is (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is COC[C@@]12CCCN1[C@H](COC(C1CC1)C(F)(F)F)CC2.
What is the InChIKey of (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is HPIGVRFJHFFYNM-HPNRGHHYSA-N. The full InChI is InChI=1S/C15H24F3NO2/c1-20-10-14-6-2-8-19(14)12(5-7-14)9-21-13(11-3-4-11)15(16,17)18/h11-13H,2-10H2,1H3/t12-,13?,14-/m0/s1.
What are the key properties of (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 307.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 170342563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).