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

C10H18N2O4 — CID 126725455

IUPAC(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCN=O)C[C@H]2N
InChIInChI=1S/C10H18N2O4/c1-10(2)15-8-6(11)5-7(9(8)16-10)14-4-3-12-13/h6-9H,3-5,11H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeySYCKZKXTCCIFFB-RYPBNFRJSA-N
MW230.26 g/mol
LogP0.39
Rot. Bonds4

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

(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine (PubChem CID 126725455) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
PubChem CID126725455
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCN=O)C[C@H]2N
InChIInChI=1S/C10H18N2O4/c1-10(2)15-8-6(11)5-7(9(8)16-10)14-4-3-12-13/h6-9H,3-5,11H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeySYCKZKXTCCIFFB-RYPBNFRJSA-N
XLogP0.39
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-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-[(2-methylpropan-2-yl)oxy]ethoxy]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine;oxalic acid
CID 71609772
(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
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
(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
4-amino-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 14484505
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
[(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methanesulfonate
CID 87409490

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The IUPAC name of (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) is (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.
What is the SMILES notation for (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The canonical SMILES for (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCCN=O)C[C@H]2N.
What is the InChIKey of (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The InChIKey is SYCKZKXTCCIFFB-RYPBNFRJSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-10(2)15-8-6(11)5-7(9(8)16-10)14-4-3-12-13/h6-9H,3-5,11H2,1-2H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine has a molecular weight of 230.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-nitrosoethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is sourced from PubChem (CID 126725455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).