(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide

C18H30N2O2 — CID 92527499

IUPAC(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1[C@@H](C(=O)NCCCC)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C18H30N2O2/c1-3-5-11-19-17(21)15-13-7-9-14(10-8-13)16(15)18(22)20-12-6-4-2/h7,9,13-16H,3-6,8,10-12H2,1-2H3,(H,19,21)(H,20,22)/t13-,14+,15-,16-/m0/s1
InChIKeyPCHUBPHMSXVCEZ-FZKCQIBNSA-N
MW306.45 g/mol
LogP2.65
Rot. Bonds8

About (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide

(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide (PubChem CID 92527499) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
PubChem CID92527499
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1[C@@H](C(=O)NCCCC)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C18H30N2O2/c1-3-5-11-19-17(21)15-13-7-9-14(10-8-13)16(15)18(22)20-12-6-4-2/h7,9,13-16H,3-6,8,10-12H2,1-2H3,(H,19,21)(H,20,22)/t13-,14+,15-,16-/m0/s1
InChIKeyPCHUBPHMSXVCEZ-FZKCQIBNSA-N
XLogP2.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2R,3R,4S)-2-N,3-N-dipropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 131880221
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2053692
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036716
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
3-N,4-N-dibutylpyrrolidine-3,4-dicarboxamide;hydrochloride
CID 154586687
N-[4-(butylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 3067803

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
The IUPAC name of (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide (CID 92527499) is (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide.
What is the SMILES notation for (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
The canonical SMILES for (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide is CCCCNC(=O)[C@@H]1[C@@H](C(=O)NCCCC)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
The InChIKey is PCHUBPHMSXVCEZ-FZKCQIBNSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-3-5-11-19-17(21)15-13-7-9-14(10-8-13)16(15)18(22)20-12-6-4-2/h7,9,13-16H,3-6,8,10-12H2,1-2H3,(H,19,21)(H,20,22)/t13-,14+,15-,16-/m0/s1.
What are the key properties of (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide?
(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide has a molecular weight of 306.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide is sourced from PubChem (CID 92527499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).