acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine

C44H64N6O7 — CID 158947051

IUPACacetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine
SMILESCC#N.CC(C)(C)c1ccccc1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.CC(C)(C)c1ccccc1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N
InChIInChI=1S/C19H28N2O2.C15H17NO5.C8H16N2.C2H3N/c1-19(2,3)14-10-8-9-13-17(14)23-18(22)21-16-12-7-5-4-6-11-15(16)20;1-15(2,3)10-6-4-5-7-11(10)20-14(19)21-16-12(17)8-9-13(16)18;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h4-5,8-10,13,15-16H,6-7,11-12,20H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3;1-2,7-8H,3-6,9-10H2;1H3/b5-4-;;2-1-;/t15-,16+;;7-,8+;/m0.../s1
InChIKeyJKYKPJQZOUJFFB-ZHRGLUKGSA-N
MW789.03 g/mol
LogP7.76
Rot. Bonds4

About acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine

acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine (PubChem CID 158947051) has the molecular formula C44H64N6O7 and a molecular weight of 789.03 g/mol. Its IUPAC name is acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine.

Molecular Properties

Compound Nameacetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine
PubChem CID158947051
Molecular FormulaC44H64N6O7
Molecular Weight789.03 g/mol
Exact Mass788.48
IUPAC Nameacetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine
SMILESCC#N.CC(C)(C)c1ccccc1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.CC(C)(C)c1ccccc1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N
InChIInChI=1S/C19H28N2O2.C15H17NO5.C8H16N2.C2H3N/c1-19(2,3)14-10-8-9-13-17(14)23-18(22)21-16-12-7-5-4-6-11-15(16)20;1-15(2,3)10-6-4-5-7-11(10)20-14(19)21-16-12(17)8-9-13(16)18;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h4-5,8-10,13,15-16H,6-7,11-12,20H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3;1-2,7-8H,3-6,9-10H2;1H3/b5-4-;;2-1-;/t15-,16+;;7-,8+;/m0.../s1
InChIKeyJKYKPJQZOUJFFB-ZHRGLUKGSA-N
XLogP7.76
TPSA213.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine?
The IUPAC name of acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine (CID 158947051) is acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine.
What is the SMILES notation for acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine?
The canonical SMILES for acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine is CC#N.CC(C)(C)c1ccccc1OC(=O)N[C@@H]1CC/C=C\CC[C@@H]1N.CC(C)(C)c1ccccc1OC(=O)ON1C(=O)CCC1=O.N[C@@H]1CC/C=C\CC[C@@H]1N.
What is the InChIKey of acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine?
The InChIKey is JKYKPJQZOUJFFB-ZHRGLUKGSA-N. The full InChI is InChI=1S/C19H28N2O2.C15H17NO5.C8H16N2.C2H3N/c1-19(2,3)14-10-8-9-13-17(14)23-18(22)21-16-12-7-5-4-6-11-15(16)20;1-15(2,3)10-6-4-5-7-11(10)20-14(19)21-16-12(17)8-9-13(16)18;9-7-5-3-1-2-4-6-8(7)10;1-2-3/h4-5,8-10,13,15-16H,6-7,11-12,20H2,1-3H3,(H,21,22);4-7H,8-9H2,1-3H3;1-2,7-8H,3-6,9-10H2;1H3/b5-4-;;2-1-;/t15-,16+;;7-,8+;/m0.../s1.
What are the key properties of acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine?
acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine has a molecular weight of 789.03 g/mol, XLogP of 7.76, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2-tert-butylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate;(2-tert-butylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate;(1S,2R,5E)-cyclooct-5-ene-1,2-diamine is sourced from PubChem (CID 158947051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).