[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate

C27H41N3O8 — CID 10007334

IUPAC[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H41N3O8/c1-4-5-6-7-10-17-34-19-27-24(37-26(2,3)38-27)23(22(36-27)18-29-15-8-9-16-29)35-25(31)28-20-11-13-21(14-12-20)30(32)33/h11-14,22-24H,4-10,15-19H2,1-3H3,(H,28,31)/t22-,23+,24-,27-/m0/s1
InChIKeyHGAUTGZRYRHPFT-LAOBSVPGSA-N
MW535.64 g/mol
LogP4.84
Rot. Bonds13

About [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate

[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate (PubChem CID 10007334) has the molecular formula C27H41N3O8 and a molecular weight of 535.64 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
PubChem CID10007334
Molecular FormulaC27H41N3O8
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C27H41N3O8/c1-4-5-6-7-10-17-34-19-27-24(37-26(2,3)38-27)23(22(36-27)18-29-15-8-9-16-29)35-25(31)28-20-11-13-21(14-12-20)30(32)33/h11-14,22-24H,4-10,15-19H2,1-3H3,(H,28,31)/t22-,23+,24-,27-/m0/s1
InChIKeyHGAUTGZRYRHPFT-LAOBSVPGSA-N
XLogP4.84
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-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 10007334) is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is CCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
The InChIKey is HGAUTGZRYRHPFT-LAOBSVPGSA-N. The full InChI is InChI=1S/C27H41N3O8/c1-4-5-6-7-10-17-34-19-27-24(37-26(2,3)38-27)23(22(36-27)18-29-15-8-9-16-29)35-25(31)28-20-11-13-21(14-12-20)30(32)33/h11-14,22-24H,4-10,15-19H2,1-3H3,(H,28,31)/t22-,23+,24-,27-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate?
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate has a molecular weight of 535.64 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 10007334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).