[(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

C34H56ClN3O6 — CID 68960974

IUPAC[(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
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNCCN3CCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H56ClN3O6/c1-4-5-6-7-8-9-10-11-12-15-24-40-26-34-31(43-33(2,3)44-34)30(41-32(39)37-28-18-16-27(35)17-19-28)29(42-34)25-36-20-23-38-21-13-14-22-38/h16-19,29-31,36H,4-15,20-26H2,1-3H3,(H,37,39)/t29-,30+,31-,34-/m0/s1
InChIKeyGXJFUEYQCBTVPO-HHISBTQYSA-N
MW638.29 g/mol
LogP7.13
Rot. Bonds20

About [(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

[(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 (PubChem CID 68960974) has the molecular formula C34H56ClN3O6 and a molecular weight of 638.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68960974
Molecular FormulaC34H56ClN3O6
Molecular Weight638.29 g/mol
Exact Mass637.39
IUPAC Name[(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
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](CNCCN3CCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C34H56ClN3O6/c1-4-5-6-7-8-9-10-11-12-15-24-40-26-34-31(43-33(2,3)44-34)30(41-32(39)37-28-18-16-27(35)17-19-28)29(42-34)25-36-20-23-38-21-13-14-22-38/h16-19,29-31,36H,4-15,20-26H2,1-3H3,(H,37,39)/t29-,30+,31-,34-/m0/s1
InChIKeyGXJFUEYQCBTVPO-HHISBTQYSA-N
XLogP7.13
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.29
LogP ≤ 57.13
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCOC[C@@]12O[C@@H](CNCCN3CCCC3)[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(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?
The InChIKey is GXJFUEYQCBTVPO-HHISBTQYSA-N. The full InChI is InChI=1S/C34H56ClN3O6/c1-4-5-6-7-8-9-10-11-12-15-24-40-26-34-31(43-33(2,3)44-34)30(41-32(39)37-28-18-16-27(35)17-19-28)29(42-34)25-36-20-23-38-21-13-14-22-38/h16-19,29-31,36H,4-15,20-26H2,1-3H3,(H,37,39)/t29-,30+,31-,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.29 g/mol, XLogP of 7.13, 20 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-(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 is sourced from PubChem (CID 68960974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).