[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate

C24H45N3O6 — CID 68958459

IUPAC[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CNCCN3CCCC3)[C@@H](OC(=O)NC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C24H45N3O6/c1-5-6-7-8-11-16-29-18-24-21(32-23(2,3)33-24)20(30-22(28)25-4)19(31-24)17-26-12-15-27-13-9-10-14-27/h19-21,26H,5-18H2,1-4H3,(H,25,28)/t19-,20+,21-,24-/m0/s1
InChIKeyOGEUKIYFACZFFD-XARGGIHNSA-N
MW471.64 g/mol
LogP2.63
Rot. Bonds14

About [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate

[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate (PubChem CID 68958459) has the molecular formula C24H45N3O6 and a molecular weight of 471.64 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate
PubChem CID68958459
Molecular FormulaC24H45N3O6
Molecular Weight471.64 g/mol
Exact Mass471.33
IUPAC Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CNCCN3CCCC3)[C@@H](OC(=O)NC)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C24H45N3O6/c1-5-6-7-8-11-16-29-18-24-21(32-23(2,3)33-24)20(30-22(28)25-4)19(31-24)17-26-12-15-27-13-9-10-14-27/h19-21,26H,5-18H2,1-4H3,(H,25,28)/t19-,20+,21-,24-/m0/s1
InChIKeyOGEUKIYFACZFFD-XARGGIHNSA-N
XLogP2.63
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate with MolForge

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Related Compounds

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 68960974
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-morpholin-4-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
CID 69016837
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
CID 10030717
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 10349136
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 10076951
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate
CID 16657417
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
CID 11757893
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate
CID 68591476
(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 23568367
methyl 2-[4-[[(3aR,5R,6S,6aR)-5-(azepan-1-ylmethyl)-3a-(heptoxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]phenyl]acetate
CID 68591552
1-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-(2-ethylpiperidin-1-yl)oxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]azepane
CID 22873149
N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 16657747

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate (CID 68958459) is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate is CCCCCCCOC[C@@]12O[C@@H](CNCCN3CCCC3)[C@@H](OC(=O)NC)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate?
The InChIKey is OGEUKIYFACZFFD-XARGGIHNSA-N. The full InChI is InChI=1S/C24H45N3O6/c1-5-6-7-8-11-16-29-18-24-21(32-23(2,3)33-24)20(30-22(28)25-4)19(31-24)17-26-12-15-27-13-9-10-14-27/h19-21,26H,5-18H2,1-4H3,(H,25,28)/t19-,20+,21-,24-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate?
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate has a molecular weight of 471.64 g/mol, XLogP of 2.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-methylcarbamate is sourced from PubChem (CID 68958459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).