N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate

C27H49F3IN3O5 — CID 144609656

IUPACN-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate
SMILESC=CCCCCC(CC)CC(=O)N1CCCC1C(=O)NC1CC1.CC.CC(C)(OC(N)=O)C(F)(F)F.COI
InChIInChI=1S/C19H32N2O2.C5H8F3NO2.C2H6.CH3IO/c1-3-5-6-7-9-15(4-2)14-18(22)21-13-8-10-17(21)19(23)20-16-11-12-16;1-4(2,5(6,7)8)11-3(9)10;1-2;1-3-2/h3,15-17H,1,4-14H2,2H3,(H,20,23);1-2H3,(H2,9,10);1-2H3;1H3
InChIKeyNMFNDIJOFTVIAX-UHFFFAOYSA-N
MW679.60 g/mol
LogP6.85
Rot. Bonds11

About N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate

N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate (PubChem CID 144609656) has the molecular formula C27H49F3IN3O5 and a molecular weight of 679.60 g/mol. Its IUPAC name is N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate.

Molecular Properties

Compound NameN-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate
PubChem CID144609656
Molecular FormulaC27H49F3IN3O5
Molecular Weight679.60 g/mol
Exact Mass679.27
IUPAC NameN-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate
SMILESC=CCCCCC(CC)CC(=O)N1CCCC1C(=O)NC1CC1.CC.CC(C)(OC(N)=O)C(F)(F)F.COI
InChIInChI=1S/C19H32N2O2.C5H8F3NO2.C2H6.CH3IO/c1-3-5-6-7-9-15(4-2)14-18(22)21-13-8-10-17(21)19(23)20-16-11-12-16;1-4(2,5(6,7)8)11-3(9)10;1-2;1-3-2/h3,15-17H,1,4-14H2,2H3,(H,20,23);1-2H3,(H2,9,10);1-2H3;1H3
InChIKeyNMFNDIJOFTVIAX-UHFFFAOYSA-N
XLogP6.85
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate?
The IUPAC name of N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate (CID 144609656) is N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate.
What is the SMILES notation for N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate?
The canonical SMILES for N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate is C=CCCCCC(CC)CC(=O)N1CCCC1C(=O)NC1CC1.CC.CC(C)(OC(N)=O)C(F)(F)F.COI.
What is the InChIKey of N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate?
The InChIKey is NMFNDIJOFTVIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2.C5H8F3NO2.C2H6.CH3IO/c1-3-5-6-7-9-15(4-2)14-18(22)21-13-8-10-17(21)19(23)20-16-11-12-16;1-4(2,5(6,7)8)11-3(9)10;1-2;1-3-2/h3,15-17H,1,4-14H2,2H3,(H,20,23);1-2H3,(H2,9,10);1-2H3;1H3.
What are the key properties of N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate?
N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate has a molecular weight of 679.60 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate is sourced from PubChem (CID 144609656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).