(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine

C11H19NO4 — CID 11138928

IUPAC(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCOCOCC1=C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H19NO4/c1-11(2)15-9-7(5-14-6-13-3)4-8(12)10(9)16-11/h4,8-10H,5-6,12H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyNOHYZYWEYMUXRZ-BBBLOLIVSA-N
MW229.28 g/mol
LogP0.39
Rot. Bonds4

About (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine

(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine (PubChem CID 11138928) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.

Molecular Properties

Compound Name(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
PubChem CID11138928
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
SMILESCOCOCC1=C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H19NO4/c1-11(2)15-9-7(5-14-6-13-3)4-8(12)10(9)16-11/h4,8-10H,5-6,12H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyNOHYZYWEYMUXRZ-BBBLOLIVSA-N
XLogP0.39
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,6R,6aS)-6-azido-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 10445071
(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine
CID 10542463
(1R,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155050
(1R,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155051
(1S,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155052
(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155053
(3aS,6R,6aR)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
CID 101665866
[(3aS,6S,6aR)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanamine
CID 101720612
[(3aR,6R,6aS)-6-amino-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 101856893
(6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methanamine
CID 129995902

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The IUPAC name of (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine (CID 11138928) is (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine.
What is the SMILES notation for (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The canonical SMILES for (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is COCOCC1=C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
The InChIKey is NOHYZYWEYMUXRZ-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2)15-9-7(5-14-6-13-3)4-8(12)10(9)16-11/h4,8-10H,5-6,12H2,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine?
(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine has a molecular weight of 229.28 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine is sourced from PubChem (CID 11138928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).