(3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine

C19H27NO5 — CID 70835508

IUPAC(3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@H](NCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H27NO5/c1-18(2)21-11-13(23-18)14-15-16(25-19(3,4)24-15)17(22-14)20-10-12-8-6-5-7-9-12/h5-9,13-17,20H,10-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyMZDYMHBYBKBWMC-NRKLIOEPSA-N
MW349.43 g/mol
LogP2.17
Rot. Bonds4

About (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine

(3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine (PubChem CID 70835508) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine.

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
PubChem CID70835508
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@H](NCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H27NO5/c1-18(2)21-11-13(23-18)14-15-16(25-19(3,4)24-15)17(22-14)20-10-12-8-6-5-7-9-12/h5-9,13-17,20H,10-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1
InChIKeyMZDYMHBYBKBWMC-NRKLIOEPSA-N
XLogP2.17
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
The IUPAC name of (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine (CID 70835508) is (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine.
What is the SMILES notation for (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
The canonical SMILES for (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[C@H](NCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
The InChIKey is MZDYMHBYBKBWMC-NRKLIOEPSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2)21-11-13(23-18)14-15-16(25-19(3,4)24-15)17(22-14)20-10-12-8-6-5-7-9-12/h5-9,13-17,20H,10-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine?
(3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine has a molecular weight of 349.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-N-benzyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-amine is sourced from PubChem (CID 70835508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).