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

C20H30N2O2 — CID 3072030

IUPAC[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]1C2
InChIInChI=1S/C20H30N2O2/c1-3-5-6-7-11-21-20(23)24-16-9-8-15-13-19-17(18(15)14-16)10-12-22(19)4-2/h8-9,14,17,19H,3-7,10-13H2,1-2H3,(H,21,23)/t17-,19+/m0/s1
InChIKeyXWDNADYVTFQMOY-PKOBYXMFSA-N
MW330.47 g/mol
LogP4.09
Rot. Bonds7

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

[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate (PubChem CID 3072030) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate
PubChem CID3072030
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]1C2
InChIInChI=1S/C20H30N2O2/c1-3-5-6-7-11-21-20(23)24-16-9-8-15-13-19-17(18(15)14-16)10-12-22(19)4-2/h8-9,14,17,19H,3-7,10-13H2,1-2H3,(H,21,23)/t17-,19+/m0/s1
InChIKeyXWDNADYVTFQMOY-PKOBYXMFSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.09
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-hexylcarbamate?
The IUPAC name of [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate (CID 3072030) is [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate.
What is the SMILES notation for [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate?
The canonical SMILES for [(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate is CCCCCCNC(=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-hexylcarbamate?
The InChIKey is XWDNADYVTFQMOY-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-3-5-6-7-11-21-20(23)24-16-9-8-15-13-19-17(18(15)14-16)10-12-22(19)4-2/h8-9,14,17,19H,3-7,10-13H2,1-2H3,(H,21,23)/t17-,19+/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-hexylcarbamate?
[(3aR,8bS)-3-ethyl-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-7-yl] N-hexylcarbamate has a molecular weight of 330.47 g/mol, XLogP of 4.09, 7 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-hexylcarbamate is sourced from PubChem (CID 3072030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).