(3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine

C10H17F2NO3 — CID 144528998

IUPAC(3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@@H]2[C@@H](OCC(F)F)CC(N)[C@@H]2O1
InChIInChI=1S/C10H17F2NO3/c1-10(2)15-8-5(13)3-6(9(8)16-10)14-4-7(11)12/h5-9H,3-4,13H2,1-2H3/t5?,6-,8-,9+/m0/s1
InChIKeyOSEUINMTVQKCDT-XRIIEEERSA-N
MW237.25 g/mol
LogP0.89
Rot. Bonds3

About (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine

(3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine (PubChem CID 144528998) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
PubChem CID144528998
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name(3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@@H]2[C@@H](OCC(F)F)CC(N)[C@@H]2O1
InChIInChI=1S/C10H17F2NO3/c1-10(2)15-8-5(13)3-6(9(8)16-10)14-4-7(11)12/h5-9H,3-4,13H2,1-2H3/t5?,6-,8-,9+/m0/s1
InChIKeyOSEUINMTVQKCDT-XRIIEEERSA-N
XLogP0.89
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine with MolForge

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Related Compounds

2-[[(3aR,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 134714753
2-[[(3aS,4R,6S,6aR)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 78358204
3-[(6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]propanenitrile
CID 123566665
(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
CID 126725455
(3aR,4S,6R,6aS)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid
CID 71609772
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456
(3aR,4R,6S,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 172641360
2-[[(3aR,4S,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 148584405
CID 123923765
CID 123923765
2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane
CID 158432429
4-amino-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 14484505
ethyl 2-[(3aR,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 15415584

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The IUPAC name of (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine (CID 144528998) is (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.
What is the SMILES notation for (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The canonical SMILES for (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is CC1(C)O[C@@H]2[C@@H](OCC(F)F)CC(N)[C@@H]2O1.
What is the InChIKey of (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The InChIKey is OSEUINMTVQKCDT-XRIIEEERSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2)15-8-5(13)3-6(9(8)16-10)14-4-7(11)12/h5-9H,3-4,13H2,1-2H3/t5?,6-,8-,9+/m0/s1.
What are the key properties of (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
(3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine has a molecular weight of 237.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is sourced from PubChem (CID 144528998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).