[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate

C21H32N2O2 — CID 3072029

IUPAC[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]1C2
InChIInChI=1S/C21H32N2O2/c1-3-5-6-7-8-12-22-21(24)25-17-10-9-16-14-20-18(19(16)15-17)11-13-23(20)4-2/h9-10,15,18,20H,3-8,11-14H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyNNWAKPXOOYJLNL-AZUAARDMSA-N
MW344.50 g/mol
LogP4.48
Rot. Bonds8

About [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate

[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate (PubChem CID 3072029) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate
PubChem CID3072029
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]1C2
InChIInChI=1S/C21H32N2O2/c1-3-5-6-7-8-12-22-21(24)25-17-10-9-16-14-20-18(19(16)15-17)11-13-23(20)4-2/h9-10,15,18,20H,3-8,11-14H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyNNWAKPXOOYJLNL-AZUAARDMSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
The IUPAC name of [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate (CID 3072029) is [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate.
What is the SMILES notation for [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
The canonical SMILES for [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]1C2.
What is the InChIKey of [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
The InChIKey is NNWAKPXOOYJLNL-AZUAARDMSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-3-5-6-7-8-12-22-21(24)25-17-10-9-16-14-20-18(19(16)15-17)11-13-23(20)4-2/h9-10,15,18,20H,3-8,11-14H2,1-2H3,(H,22,24)/t18-,20+/m0/s1.
What are the key properties of [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate?
[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate has a molecular weight of 344.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-heptylcarbamate is sourced from PubChem (CID 3072029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).